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n-Propyl gallate (PG) is a charge-control agent used for toners in electrophotography, and shows pseudo-polymorphism. The title compound, 3C10H12O5·0.5CH2Cl2, is isostructural with the corresponding chloro­form solvate. The asymmetric unit is composed of three PG mol­ecules and a half-mol­ecule of dichloromethane, the solvent being disordered over an inversion centre. There are intra- and inter­molecular O—H...O hydrogen bonds, forming a two-dimensional hydrogen-bond network in the (421) plane.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805022178/ob6544sup1.cif
Contains datablocks global, II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805022178/ob6544IIsup2.hkl
Contains datablock II

CCDC reference: 282567

Key indicators

  • Single-crystal X-ray study
  • T = 93 K
  • Mean [sigma](C-C) = 0.003 Å
  • Disorder in solvent or counterion
  • R factor = 0.045
  • wR factor = 0.134
  • Data-to-parameter ratio = 11.0

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT411_ALERT_2_B Short Inter H...H Contact H12 .. H12 .. 2.07 Ang.
Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 68.19 From the CIF: _diffrn_reflns_theta_full 68.19 From the CIF: _reflns_number_total 5149 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 5688 Completeness (_total/calc) 90.52% PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.90 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.89 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C31 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 50.00 Perc. PLAT411_ALERT_2_C Short Inter H...H Contact H2 .. H2 .. 2.14 Ang. PLAT411_ALERT_2_C Short Inter H...H Contact H22 .. H22 .. 2.10 Ang. PLAT413_ALERT_2_C Short Inter XH3 .. XHn H10C .. H26 .. 2.14 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H1O .. H13O .. 2.14 Ang.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: TEXSAN (Molecular Structure Corporation, 2001); program(s) used to solve structure: SHELXS86 (Sheldrick, 1985); program(s) used to refine structure: TEXSAN; molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: CrystalStructure (Rigaku/MSC, 2005).

n-Propyl gallate–dichloromethane (3/0.5) top
Crystal data top
3C10H12O5·0.5CH2Cl2Z = 2
Mr = 679.07F(000) = 714.00
Triclinic, P1Dx = 1.448 Mg m3
Hall symbol: -P 1Cu Kα radiation, λ = 1.54180 Å
a = 9.9439 (12) ÅCell parameters from 13196 reflections
b = 12.8538 (16) Åθ = 3.6–68.2°
c = 13.8410 (17) ŵ = 1.74 mm1
α = 63.311 (10)°T = 93 K
β = 80.168 (11)°Block, colourless
γ = 86.706 (11)°0.40 × 0.40 × 0.40 mm
V = 1557.0 (4) Å3
Data collection top
Rigaku R-AXIS RAPID-F imaging-plate
diffractometer
3794 reflections with F2 > 2σ(F2)
Detector resolution: 10.00 pixels mm-1Rint = 0.034
48 frames, Δ ω = 15° scansθmax = 68.2°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 1111
Tmin = 0.468, Tmax = 0.498k = 1515
14448 measured reflectionsl = 1616
5149 independent reflections
Refinement top
Refinement on FH-atom parameters not refined
R[F2 > 2σ(F2)] = 0.045 w = 1/[σ2(Fo2) + {0.05[max(Fo2,0) + 2Fc2]/3}2]
wR(F2) = 0.134(Δ/σ)max < 0.001
S = 1.05Δρmax = 0.52 e Å3
5149 reflectionsΔρmin = 0.51 e Å3
470 parameters
Special details top

Geometry. ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY

Refinement. Refinement using reflections with F2 > 2.0 σ(F2). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cl10.8591 (7)0.5283 (6)0.0305 (6)0.0866 (17)0.50
Cl21.1405 (5)0.5080 (6)0.0558 (5)0.0700 (14)0.50
O10.08701 (14)0.27920 (12)0.82921 (12)0.0254 (4)
O20.34602 (14)0.36449 (12)0.73896 (12)0.0255 (4)
O30.56254 (14)0.21645 (12)0.76867 (13)0.0283 (4)
O40.13930 (14)0.16191 (12)1.02826 (13)0.0296 (4)
O50.36488 (14)0.18124 (12)0.98902 (12)0.0241 (4)
O60.32491 (14)0.56947 (12)0.38629 (12)0.0298 (4)
O70.53794 (14)0.42015 (12)0.41545 (12)0.0264 (4)
O80.49382 (14)0.18531 (12)0.54911 (12)0.0275 (4)
O90.09060 (14)0.30749 (12)0.62875 (12)0.0283 (4)
O100.00205 (14)0.13039 (12)0.69366 (12)0.0244 (4)
O110.22580 (13)0.20708 (12)0.47446 (12)0.0247 (4)
O120.18377 (14)0.43894 (12)0.34147 (13)0.0291 (4)
O130.07185 (17)0.52445 (13)0.22611 (14)0.0388 (4)
O140.24616 (16)0.03049 (12)0.43558 (13)0.0299 (4)
O150.37563 (14)0.19063 (12)0.32638 (12)0.0242 (4)
C10.2800 (2)0.00841 (19)0.91883 (18)0.0210 (5)
C20.1688 (2)0.08190 (19)0.90421 (18)0.0220 (5)
C30.1900 (2)0.20065 (19)0.84631 (18)0.0211 (5)
C40.3213 (2)0.24715 (19)0.79924 (18)0.0217 (5)
C50.4326 (2)0.17348 (19)0.81264 (18)0.0224 (5)
C60.4123 (2)0.05421 (19)0.87331 (18)0.0226 (5)
C70.2528 (2)0.11835 (19)0.98413 (18)0.0218 (5)
C80.3478 (2)0.30613 (18)1.0561 (2)0.0251 (6)
C90.4876 (2)0.35709 (19)1.05443 (19)0.0259 (6)
C100.4815 (2)0.4877 (2)1.1288 (2)0.0335 (6)
C110.1489 (2)0.29025 (19)0.57789 (18)0.0219 (5)
C120.1684 (2)0.4091 (2)0.51106 (19)0.0243 (6)
C130.2976 (2)0.45360 (19)0.45548 (18)0.0227 (5)
C140.4076 (2)0.37967 (19)0.46809 (18)0.0221 (5)
C150.3878 (2)0.26041 (19)0.53593 (18)0.0222 (5)
C160.2589 (2)0.21591 (19)0.58966 (18)0.0223 (5)
C170.0084 (2)0.24613 (19)0.63484 (18)0.0216 (5)
C180.1309 (2)0.07669 (19)0.75161 (19)0.0239 (5)
C190.1104 (2)0.05350 (19)0.80450 (19)0.0256 (6)
C200.2439 (2)0.1203 (2)0.8652 (2)0.0312 (6)
C210.1412 (2)0.21652 (19)0.36786 (19)0.0225 (5)
C220.0132 (2)0.17101 (19)0.42819 (19)0.0231 (5)
C230.0965 (2)0.24399 (19)0.41892 (18)0.0212 (5)
C240.0784 (2)0.36293 (19)0.35113 (18)0.0227 (5)
C250.0499 (2)0.40835 (19)0.29179 (19)0.0249 (5)
C260.1592 (2)0.33464 (19)0.29965 (19)0.0238 (5)
C270.2573 (2)0.13575 (19)0.38133 (18)0.0225 (6)
C280.4971 (2)0.11996 (19)0.33408 (19)0.0252 (6)
C290.6156 (2)0.2019 (2)0.26439 (19)0.0252 (6)
C300.7485 (2)0.1364 (2)0.2644 (2)0.0309 (6)
C311.0027 (6)0.5872 (6)0.0318 (5)0.062 (2)0.50
H1O0.01210.24750.86660.030*
H20.07880.05020.93410.026*
H2O0.27090.40050.73540.031*
H3O0.56670.29410.72170.034*
H60.48800.00390.88390.027*
H6O0.25020.60540.38870.036*
H7O0.53940.49700.37840.032*
H8O0.57910.22620.52510.033*
H8a0.30720.32301.12900.028*
H8b0.29170.33751.02600.028*
H9a0.52490.34330.98170.029*
H9b0.54450.32061.07940.029*
H10a0.46870.52801.08790.040*
H10b0.56420.51121.15760.039*
H10c0.40720.50551.18740.039*
H11O0.22890.13120.50900.030*
H120.09330.45980.50350.029*
H12O0.25820.40160.37820.035*
H13O0.00050.56860.22980.047*
H160.24520.13460.63470.027*
H18a0.16410.10170.80620.027*
H18b0.19390.09670.70190.027*
H19a0.04880.07190.85510.029*
H19b0.07290.07610.74910.029*
H20a0.28560.13670.81650.038*
H20b0.22640.19130.92510.038*
H20c0.30320.07480.89160.038*
H220.00150.09000.47560.028*
H260.24650.36520.25820.029*
H28a0.51150.08040.40810.029*
H28b0.48690.06470.30770.030*
H29a0.62510.25580.29250.029*
H29b0.59790.24280.19130.029*
H30a0.76040.11530.20590.038*
H30b0.82300.18490.25510.038*
H30c0.74480.06820.33210.038*
H31a0.98820.64570.10160.074*0.50
H31b1.03060.62270.00890.074*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cl10.067 (2)0.090 (3)0.111 (4)0.008 (2)0.027 (2)0.048 (3)
Cl20.0304 (14)0.118 (4)0.072 (2)0.0226 (19)0.0092 (14)0.054 (3)
O10.0169 (7)0.0190 (8)0.0320 (9)0.0015 (6)0.0001 (6)0.0057 (7)
O20.0190 (7)0.0161 (8)0.0335 (9)0.0009 (6)0.0024 (7)0.0049 (7)
O30.0158 (7)0.0203 (8)0.0390 (10)0.0018 (6)0.0015 (7)0.0064 (8)
O40.0202 (8)0.0216 (8)0.0382 (10)0.0006 (6)0.0019 (7)0.0077 (8)
O50.0198 (7)0.0164 (7)0.0304 (9)0.0005 (6)0.0010 (6)0.0066 (7)
O60.0191 (8)0.0198 (8)0.0381 (10)0.0019 (6)0.0002 (7)0.0038 (7)
O70.0178 (7)0.0190 (8)0.0329 (9)0.0001 (6)0.0006 (6)0.0049 (7)
O80.0176 (7)0.0202 (8)0.0354 (9)0.0028 (6)0.0009 (6)0.0065 (7)
O90.0216 (8)0.0244 (8)0.0349 (9)0.0038 (6)0.0033 (7)0.0106 (7)
O100.0178 (7)0.0209 (8)0.0282 (9)0.0016 (6)0.0019 (6)0.0072 (7)
O110.0177 (7)0.0161 (8)0.0324 (9)0.0014 (6)0.0027 (6)0.0061 (7)
O120.0177 (7)0.0192 (8)0.0405 (10)0.0012 (6)0.0022 (7)0.0072 (7)
O130.0230 (8)0.0168 (8)0.0551 (12)0.0033 (6)0.0063 (8)0.0020 (8)
O140.0256 (8)0.0174 (8)0.0371 (10)0.0008 (7)0.0000 (7)0.0057 (7)
O150.0171 (7)0.0185 (8)0.0303 (9)0.0024 (6)0.0001 (6)0.0065 (7)
C10.0200 (10)0.0194 (11)0.0221 (11)0.0000 (9)0.0016 (9)0.0086 (10)
C20.0208 (11)0.0206 (11)0.0226 (11)0.0010 (9)0.0009 (9)0.0087 (10)
C30.0196 (10)0.0208 (11)0.0222 (11)0.0040 (9)0.0049 (9)0.0090 (10)
C40.0251 (11)0.0158 (10)0.0222 (11)0.0001 (9)0.0051 (9)0.0061 (10)
C50.0195 (10)0.0200 (11)0.0238 (12)0.0023 (9)0.0016 (9)0.0068 (10)
C60.0189 (10)0.0219 (11)0.0265 (12)0.0025 (9)0.0034 (9)0.0107 (10)
C70.0197 (11)0.0219 (12)0.0240 (12)0.0020 (9)0.0030 (9)0.0107 (10)
C80.0241 (11)0.0152 (11)0.0307 (13)0.0035 (9)0.0018 (10)0.0061 (10)
C90.0260 (11)0.0187 (11)0.0290 (13)0.0005 (9)0.0029 (10)0.0077 (10)
C100.0292 (13)0.0251 (13)0.0421 (15)0.0030 (10)0.0034 (11)0.0124 (12)
C110.0216 (11)0.0207 (11)0.0227 (11)0.0016 (9)0.0027 (9)0.0091 (10)
C120.0204 (11)0.0233 (12)0.0273 (12)0.0030 (9)0.0031 (9)0.0103 (10)
C130.0219 (11)0.0181 (11)0.0251 (12)0.0004 (9)0.0037 (9)0.0069 (10)
C140.0173 (10)0.0233 (12)0.0222 (12)0.0034 (9)0.0004 (9)0.0080 (10)
C150.0214 (10)0.0212 (11)0.0240 (12)0.0036 (9)0.0048 (9)0.0103 (10)
C160.0240 (11)0.0172 (11)0.0218 (11)0.0008 (9)0.0021 (9)0.0057 (10)
C170.0219 (11)0.0214 (11)0.0211 (11)0.0011 (9)0.0032 (9)0.0092 (10)
C180.0170 (10)0.0257 (12)0.0254 (12)0.0014 (9)0.0017 (9)0.0098 (10)
C190.0232 (11)0.0230 (11)0.0259 (12)0.0014 (9)0.0008 (9)0.0083 (10)
C200.0296 (12)0.0273 (13)0.0356 (14)0.0027 (10)0.0032 (11)0.0133 (12)
C210.0210 (11)0.0222 (11)0.0244 (12)0.0021 (9)0.0031 (9)0.0110 (10)
C220.0223 (11)0.0174 (11)0.0268 (12)0.0004 (9)0.0027 (9)0.0078 (10)
C230.0189 (10)0.0210 (11)0.0215 (11)0.0015 (9)0.0003 (9)0.0085 (10)
C240.0194 (10)0.0210 (11)0.0275 (12)0.0042 (9)0.0034 (9)0.0113 (10)
C250.0231 (11)0.0154 (11)0.0287 (13)0.0025 (9)0.0008 (10)0.0048 (10)
C260.0199 (10)0.0209 (11)0.0267 (12)0.0019 (9)0.0009 (9)0.0086 (10)
C270.0224 (11)0.0203 (12)0.0238 (12)0.0011 (9)0.0029 (9)0.0092 (10)
C280.0223 (11)0.0191 (11)0.0319 (13)0.0081 (9)0.0070 (10)0.0094 (10)
C290.0230 (11)0.0230 (11)0.0268 (12)0.0037 (9)0.0039 (9)0.0090 (10)
C300.0235 (11)0.0318 (13)0.0381 (14)0.0037 (10)0.0056 (10)0.0164 (12)
C310.040 (3)0.085 (5)0.069 (4)0.007 (3)0.003 (3)0.045 (4)
Geometric parameters (Å, º) top
Cl1—Cl2i0.440 (8)C9—C101.523 (2)
Cl1—C311.572 (9)C9—H9a0.950
Cl1—C31i1.961 (10)C9—H9b0.950
Cl2—C311.736 (10)C10—H10a0.950
Cl2—C31i1.808 (8)C10—H10b0.950
O1—C31.369 (2)C10—H10c0.950
O1—H1O0.838C11—C121.389 (2)
O2—C41.369 (2)C11—C161.392 (3)
O2—H2O0.852C11—C171.486 (2)
O3—C51.362 (2)C12—C131.386 (2)
O3—H3O0.913C12—H120.950
O4—C71.221 (2)C13—C141.388 (3)
O5—C71.332 (2)C14—C151.396 (2)
O5—C81.451 (2)C15—C161.378 (2)
O6—C131.373 (2)C16—H160.950
O6—H6O0.856C18—C191.513 (3)
O7—C141.377 (2)C18—H18a0.950
O7—H7O0.885C18—H18b0.950
O8—C151.366 (2)C19—C201.519 (3)
O8—H8O0.950C19—H19a0.950
O9—C171.216 (2)C19—H19b0.950
O10—C171.336 (2)C20—H20a0.950
O10—C181.454 (2)C20—H20b0.950
O11—C231.369 (2)C20—H20c0.950
O11—H11O0.872C21—C221.394 (2)
O12—C241.373 (2)C21—C261.384 (2)
O12—H12O0.854C21—C271.486 (3)
O13—C251.361 (2)C22—C231.381 (3)
O13—H13O0.892C22—H220.950
O14—C271.218 (2)C23—C241.391 (2)
O15—C271.330 (2)C24—C251.392 (2)
O15—C281.458 (2)C25—C261.386 (3)
C1—C21.393 (3)C26—H260.950
C1—C61.395 (2)C28—C291.507 (2)
C1—C71.480 (2)C28—H28a0.950
C2—C31.377 (2)C28—H28b0.950
C2—H20.950C29—C301.526 (3)
C3—C41.392 (2)C29—H29a0.950
C4—C51.396 (3)C29—H29b0.950
C5—C61.385 (2)C30—H30a0.950
C6—H60.950C30—H30b0.950
C8—C91.504 (3)C30—H30c0.950
C8—H8a0.950C31—H31a0.950
C8—H8b0.950C31—H31b0.950
O1···O4ii2.7260 (18)H7O···H2Oiv2.276
O1···O13iii2.770 (2)H7O···H3Oiv2.660
O1···H13Oiii1.966H7O···H12Ovi2.296
O2···O7iv2.7879 (18)H8O···O11vi1.988
O2···H7Oiv2.027H8O···H11Ovi2.240
O2···H9bv2.722H8O···H12Ovi2.649
O3···O6iv2.7672 (18)H8a···H3Ov2.759
O4···O1ii2.7260 (18)H8b···H29bix2.734
O4···H1Oii1.898H8b···H31bx2.743
O4···H2ii2.639H9a···H10axi2.250
O4···H18aii2.779H9a···H29bix2.633
O6···O3iv2.7672 (18)H9b···O2v2.722
O6···O9iii2.724 (2)H9b···C4v2.797
O6···H3Oiv1.945H10a···H9axi2.250
O7···O2iv2.7879 (18)H10a···H10axi2.187
O7···O12vi2.766 (2)H10c···H26xii2.142
O7···H12Ovi2.032H11O···O14viii1.871
O8···O11vi2.7866 (19)H11O···H8Ovii2.240
O9···O6iii2.724 (2)H11O···H18b2.584
O9···H6Oiii1.874H12···O9iii2.718
O9···H12iii2.718H12···H12iii2.066
O11···O8vii2.7866 (19)H12O···O7vii2.032
O11···O14viii2.736 (2)H12O···H2Oiii2.323
O11···H8Ovii1.988H12O···H7Ovii2.296
O12···O7vii2.766 (2)H12O···H8Ovii2.649
O12···H2Oiii2.069H13O···O1iii1.966
O13···O1iii2.770 (2)H13O···H1Oiii2.138
O13···H1Oiii2.764H13O···H2Oiii2.698
O13···H31bvii2.784H13O···H31bvii2.779
O14···O11viii2.736 (2)H16···H30cix2.433
O14···H11Oviii1.871H18a···O4ii2.779
O14···H22viii2.769H18b···H11O2.584
O15···H20aviii2.665H19a···H22.741
C4···H9bv2.797H19b···H30bix2.785
C7···H30aix2.639H20a···O15viii2.665
C27···H20aviii2.699H20a···C27viii2.699
H1O···O4ii1.898H20a···H28bviii2.711
H1O···O13iii2.764H20c···H6vii2.255
H1O···H13Oiii2.138H22···O14viii2.769
H2···O4ii2.639H22···H22viii2.099
H2···H2ii2.143H26···H10cxiii2.142
H2···H19a2.741H28a···H28aix2.435
H2O···O12iii2.069H28b···H20aviii2.711
H2O···H7Oiv2.276H29b···H8bix2.734
H2O···H12Oiii2.323H29b···H9aix2.633
H2O···H13Oiii2.698H30a···C7ix2.639
H3O···O6iv1.945H30b···H19bix2.785
H3O···H6Oiv2.206H30b···H31ai2.781
H3O···H7Oiv2.660H30c···H16ix2.433
H3O···H8av2.759H31a···H30bi2.781
H6···H20cvi2.255H31b···O13vi2.784
H6O···O9iii1.874H31b···H8bxiv2.743
H6O···H3Oiv2.206H31b···H13Ovi2.779
H7O···O2iv2.027
C3—O1—H1O111.9O6—C13—C12123.49 (19)
C4—O2—H2O109.8O6—C13—C14116.54 (17)
C5—O3—H3O113.4C12—C13—C14119.97 (18)
C7—O5—C8116.58 (15)O7—C14—C13121.99 (17)
C13—O6—H6O107.0O7—C14—C15118.02 (18)
C14—O7—H7O110.3C13—C14—C15119.99 (18)
C15—O8—H8O110.9O8—C15—C14121.34 (17)
C17—O10—C18117.54 (16)O8—C15—C16118.62 (18)
C23—O11—H11O109.3C14—C15—C16120.0 (2)
C24—O12—H12O110.2C11—C16—C15119.95 (18)
C25—O13—H13O114.7O9—C17—O10123.22 (18)
C27—O15—C28117.51 (15)O9—C17—C11124.33 (18)
C2—C1—C6120.43 (19)O10—C17—C11112.45 (18)
C2—C1—C7117.87 (18)O10—C18—C19106.51 (17)
C6—C1—C7121.70 (19)C18—C19—C20111.69 (18)
C1—C2—C3119.73 (19)C22—C21—C26120.3 (2)
O1—C3—C2123.63 (18)C22—C21—C27118.35 (17)
O1—C3—C4116.06 (18)C26—C21—C27121.29 (18)
C2—C3—C4120.3 (2)C21—C22—C23119.84 (18)
O2—C4—C3121.97 (19)O11—C23—C22123.93 (17)
O2—C4—C5118.04 (17)O11—C23—C24116.11 (19)
C3—C4—C5119.99 (19)C22—C23—C24119.95 (18)
O3—C5—C4121.36 (18)O12—C24—C23121.89 (17)
O3—C5—C6118.67 (19)O12—C24—C25118.01 (17)
C4—C5—C6119.96 (19)C23—C24—C25120.1 (2)
C1—C6—C5119.6 (2)O13—C25—C24121.7 (2)
O4—C7—O5122.90 (19)O13—C25—C26118.45 (18)
O4—C7—C1123.91 (19)C24—C25—C26119.85 (18)
O5—C7—C1113.19 (16)C21—C26—C25119.93 (19)
O5—C8—C9106.95 (15)O14—C27—O15123.2 (2)
C8—C9—C10110.92 (17)O14—C27—C21124.09 (18)
C12—C11—C16120.17 (18)O15—C27—C21112.69 (17)
C12—C11—C17118.07 (19)O15—C28—C29106.98 (16)
C16—C11—C17121.76 (18)C28—C29—C30111.45 (18)
C11—C12—C13119.9 (2)Cl1—C31—Cl2122.0 (6)
Symmetry codes: (i) x+2, y+1, z; (ii) x, y, z+2; (iii) x, y+1, z+1; (iv) x+1, y+1, z+1; (v) x+1, y, z+2; (vi) x+1, y, z; (vii) x1, y, z; (viii) x, y, z+1; (ix) x+1, y, z+1; (x) x1, y1, z+1; (xi) x+1, y1, z+2; (xii) x, y1, z+1; (xiii) x, y+1, z1; (xiv) x+1, y+1, z1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1O···O4ii0.841.902.7260 (18)170
O2—H2O···O10.852.272.7187 (19)113
O2—H2O···O12iii0.852.072.801 (2)144
O3—H3O···O20.912.342.749 (2)107
O3—H3O···O6iv0.911.952.7672 (18)149
O6—H6O···O9iii0.861.872.724 (2)171
O7—H7O···O2iv0.892.032.7879 (18)143
O7—H7O···O60.892.282.732 (2)111
O8—H8O···O70.952.322.7542 (19)107
O8—H8O···O11vi0.951.992.7866 (19)140
O11—H11O···O14viii0.871.872.736 (2)171
O12—H12O···O7vii0.852.032.766 (2)144
O12—H12O···O110.852.282.7198 (19)112
O13—H13O···O1iii0.891.972.770 (2)149
O13—H13O···O120.892.372.753 (2)106
Symmetry codes: (ii) x, y, z+2; (iii) x, y+1, z+1; (iv) x+1, y+1, z+1; (vi) x+1, y, z; (vii) x1, y, z; (viii) x, y, z+1.
 

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