Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806032879/ac2034sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806032879/ac2034Isup2.hkl |
CCDC reference: 620517
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.007 Å
- Disorder in main residue
- R factor = 0.082
- wR factor = 0.243
- Data-to-parameter ratio = 19.2
checkCIF/PLATON results
No syntax errors found
Alert level B REFLT01_ALERT_1_B The number of symmetry-independent reflections cannot exceed the total number of reflections measured Number of symmetry-independent reflections = 5011 Total number of reflections = 4389 REFLT03_ALERT_3_B Reflection count > 10% excess reflns - sys abs data present? From the CIF: _diffrn_reflns_theta_max 27.00 From the CIF: _diffrn_reflns_theta_full 27.00 From the CIF: _reflns_number_total 5011 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 4435 Completeness (_total/calc) 112.99% PLAT021_ALERT_1_B Ratio Unique / Expected Reflections too High ... 1.13
Alert level C PLAT030_ALERT_1_C _diffrn_reflns_number .LE. _reflns_number_total ? PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C9 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C12 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C15 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.08 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.07 PLAT301_ALERT_3_C Main Residue Disorder ......................... 7.00 Perc. PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 10 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 6 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: COLLECT (Nonius, 1998); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997); data reduction: DENZO-SMN; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003); software used to prepare material for publication: WinGX (Farrugia, 1999).
C12H24N+·C6H4NO4S− | F(000) = 792 |
Mr = 368.48 | Dx = 1.207 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71069 Å |
Hall symbol: -P 2ybc | Cell parameters from 2317 reflections |
a = 13.185 (7) Å | θ = 1.5–27.0° |
b = 11.407 (5) Å | µ = 0.18 mm−1 |
c = 16.055 (9) Å | T = 298 K |
β = 122.906 (5)° | Needle, yellow |
V = 2027.3 (18) Å3 | 0.45 × 0.25 × 0.19 mm |
Z = 4 |
Nonius KappaCCD area-detector diffractometer | 5011 independent reflections |
Radiation source: fine-focus sealed tube | 3556 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0 |
φ scans, and ω scans with κ offsets | θmax = 27.0°, θmin = 1.8° |
Absorption correction: multi-scan (SORTAV; Blessing, 1995) | h = 0→16 |
Tmin = 0.950, Tmax = 0.964 | k = −14→0 |
4389 measured reflections | l = −20→16 |
Refinement on F2 | 127 restraints |
Least-squares matrix: full | H atoms treated by a mixture of independent and constrained refinement |
R[F2 > 2σ(F2)] = 0.082 | w = 1/[σ2(Fo2) + (0.1198P)2 + 1.1689P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.243 | (Δ/σ)max = 0.025 |
S = 1.11 | Δρmax = 0.45 e Å−3 |
4389 reflections | Δρmin = −0.42 e Å−3 |
229 parameters |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
S1 | 0.46747 (8) | 0.74752 (7) | 0.91837 (7) | 0.0570 (3) | |
O1 | 0.4046 (3) | 0.8618 (3) | 0.8759 (3) | 0.0965 (12) | |
O2 | 0.5168 (3) | 0.7467 (2) | 1.0260 (2) | 0.0782 (9) | |
O3 | 0.0844 (4) | 0.3059 (3) | 0.8061 (4) | 0.1415 (19) | |
O4 | −0.0396 (3) | 0.4455 (3) | 0.7646 (3) | 0.1077 (12) | |
N1 | 0.0599 (3) | 0.4089 (3) | 0.7943 (3) | 0.0766 (10) | |
N2 | 0.5064 (2) | 0.5702 (3) | 0.6392 (2) | 0.0470 (6) | |
C1 | 0.3402 (3) | 0.6480 (2) | 0.8723 (2) | 0.0422 (6) | |
C2 | 0.3635 (3) | 0.5285 (3) | 0.8813 (2) | 0.0489 (7) | |
H2 | 0.4413 | 0.5014 | 0.9057 | 0.059* | |
C3 | 0.2714 (3) | 0.4503 (3) | 0.8541 (3) | 0.0556 (8) | |
H3 | 0.2861 | 0.37 | 0.8606 | 0.067* | |
C4 | 0.1571 (3) | 0.4928 (3) | 0.8171 (2) | 0.0515 (8) | |
C5 | 0.1303 (3) | 0.6106 (3) | 0.8045 (3) | 0.0541 (8) | |
H5 | 0.0518 | 0.6368 | 0.7783 | 0.065* | |
C6 | 0.2236 (3) | 0.6888 (3) | 0.8320 (3) | 0.0507 (7) | |
H6 | 0.208 | 0.7689 | 0.8234 | 0.061* | |
C7 | 0.6053 (3) | 0.6075 (3) | 0.7416 (3) | 0.0648 (10) | |
H7 | 0.5833 | 0.6828 | 0.7569 | 0.078* | |
C8 | 0.7215 (4) | 0.6233 (5) | 0.7432 (3) | 0.0849 (10) | |
H8A | 0.7089 | 0.6822 | 0.6949 | 0.102* | |
H8B | 0.7421 | 0.5501 | 0.7251 | 0.102* | |
C9 | 0.8253 (5) | 0.6612 (6) | 0.8466 (4) | 0.1133 (18) | |
H9A | 0.898 | 0.662 | 0.8452 | 0.136* | |
H9B | 0.8096 | 0.7418 | 0.8555 | 0.136* | |
C10' | 0.8523 (10) | 0.6027 (13) | 0.9287 (8) | 0.0849 (10) | 0.465 (13) |
H1A' | 0.9071 | 0.648 | 0.9876 | 0.102* | 0.465 (13) |
H1B' | 0.8899 | 0.528 | 0.9325 | 0.102* | 0.465 (13) |
C11' | 0.7336 (8) | 0.5843 (15) | 0.9196 (7) | 0.0849 (10) | 0.465 (13) |
H1C' | 0.7041 | 0.6604 | 0.9241 | 0.102* | 0.465 (13) |
H1D' | 0.7492 | 0.5389 | 0.9765 | 0.102* | 0.465 (13) |
C10 | 0.8343 (9) | 0.5568 (11) | 0.9218 (7) | 0.0849 (10) | 0.535 (13) |
H10A | 0.8635 | 0.4867 | 0.9072 | 0.102* | 0.535 (13) |
H10B | 0.896 | 0.5801 | 0.9889 | 0.102* | 0.535 (13) |
C11 | 0.7228 (8) | 0.5227 (13) | 0.9216 (6) | 0.0849 (10) | 0.535 (13) |
H11A | 0.7342 | 0.4468 | 0.9529 | 0.102* | 0.535 (13) |
H11B | 0.7067 | 0.5803 | 0.9575 | 0.102* | 0.535 (13) |
C12 | 0.6233 (4) | 0.5182 (6) | 0.8181 (3) | 0.0983 (17) | |
H12A | 0.6484 | 0.4427 | 0.8075 | 0.118* | |
H12B | 0.5512 | 0.5085 | 0.8196 | 0.118* | |
C13 | 0.3797 (3) | 0.5584 (3) | 0.6170 (3) | 0.0580 (9) | |
H13 | 0.3828 | 0.5106 | 0.669 | 0.07* | |
C14 | 0.3288 (4) | 0.6778 (5) | 0.6162 (4) | 0.0870 (14) | |
H14A | 0.332 | 0.7286 | 0.5692 | 0.104* | |
H14B | 0.377 | 0.7132 | 0.6815 | 0.104* | |
C15 | 0.1960 (4) | 0.6653 (7) | 0.5867 (4) | 0.112 (2) | |
H15A | 0.1943 | 0.621 | 0.6375 | 0.135* | |
H15B | 0.163 | 0.7425 | 0.5832 | 0.135* | |
C16 | 0.1192 (4) | 0.6049 (5) | 0.4890 (4) | 0.0917 (15) | |
H16A | 0.1147 | 0.6526 | 0.4371 | 0.11* | |
H16B | 0.038 | 0.5954 | 0.4744 | 0.11* | |
C17 | 0.1709 (4) | 0.4861 (5) | 0.4905 (4) | 0.0955 (15) | |
H17A | 0.1222 | 0.4502 | 0.4255 | 0.115* | |
H17B | 0.1681 | 0.4359 | 0.5379 | 0.115* | |
C18 | 0.3013 (3) | 0.4966 (4) | 0.5185 (3) | 0.0712 (10) | |
H18A | 0.3335 | 0.4189 | 0.5224 | 0.085* | |
H18B | 0.303 | 0.5398 | 0.4672 | 0.085* | |
H100 | 0.522 (3) | 0.499 (3) | 0.629 (2) | 0.046 (9)* | |
H200 | 0.498 (3) | 0.620 (3) | 0.597 (3) | 0.055 (10)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
S1 | 0.0477 (5) | 0.0504 (5) | 0.0720 (7) | −0.0073 (3) | 0.0320 (5) | −0.0076 (4) |
O1 | 0.0726 (19) | 0.0601 (17) | 0.127 (3) | −0.0118 (14) | 0.0350 (19) | 0.0323 (17) |
O2 | 0.0722 (19) | 0.0566 (16) | 0.0658 (18) | −0.0058 (12) | 0.0116 (14) | −0.0108 (12) |
O3 | 0.105 (3) | 0.059 (2) | 0.231 (6) | −0.033 (2) | 0.072 (3) | −0.016 (2) |
O4 | 0.063 (2) | 0.106 (3) | 0.143 (3) | −0.0290 (18) | 0.048 (2) | −0.020 (2) |
N1 | 0.062 (2) | 0.069 (2) | 0.086 (2) | −0.0243 (17) | 0.0318 (19) | −0.0175 (17) |
N2 | 0.0451 (14) | 0.0461 (15) | 0.0462 (15) | 0.0074 (11) | 0.0225 (12) | −0.0013 (12) |
C1 | 0.0441 (15) | 0.0413 (14) | 0.0388 (14) | 0.0001 (11) | 0.0210 (12) | −0.0022 (11) |
C2 | 0.0449 (16) | 0.0452 (16) | 0.0514 (17) | 0.0087 (12) | 0.0228 (14) | 0.0019 (13) |
C3 | 0.061 (2) | 0.0352 (15) | 0.062 (2) | 0.0027 (13) | 0.0282 (17) | −0.0027 (13) |
C4 | 0.0483 (17) | 0.0501 (17) | 0.0481 (17) | −0.0092 (13) | 0.0210 (14) | −0.0070 (13) |
C5 | 0.0383 (15) | 0.0559 (19) | 0.0567 (18) | 0.0029 (13) | 0.0183 (14) | −0.0021 (14) |
C6 | 0.0491 (17) | 0.0366 (15) | 0.0604 (19) | 0.0057 (12) | 0.0259 (15) | 0.0006 (13) |
C7 | 0.0511 (18) | 0.070 (2) | 0.0521 (18) | 0.0190 (16) | 0.0142 (15) | −0.0172 (16) |
C8 | 0.0610 (17) | 0.105 (3) | 0.0605 (15) | −0.0021 (19) | 0.0147 (13) | −0.0101 (18) |
C9 | 0.065 (3) | 0.130 (5) | 0.101 (4) | −0.010 (3) | 0.017 (3) | −0.023 (3) |
C10' | 0.0610 (17) | 0.105 (3) | 0.0605 (15) | −0.0021 (19) | 0.0147 (13) | −0.0101 (18) |
C11' | 0.0610 (17) | 0.105 (3) | 0.0605 (15) | −0.0021 (19) | 0.0147 (13) | −0.0101 (18) |
C10 | 0.0610 (17) | 0.105 (3) | 0.0605 (15) | −0.0021 (19) | 0.0147 (13) | −0.0101 (18) |
C11 | 0.0610 (17) | 0.105 (3) | 0.0605 (15) | −0.0021 (19) | 0.0147 (13) | −0.0101 (18) |
C12 | 0.068 (3) | 0.178 (5) | 0.046 (2) | 0.015 (3) | 0.0282 (19) | 0.018 (3) |
C13 | 0.0454 (17) | 0.079 (2) | 0.0503 (18) | 0.0127 (16) | 0.0263 (15) | 0.0085 (16) |
C14 | 0.061 (2) | 0.107 (3) | 0.085 (3) | 0.025 (2) | 0.034 (2) | −0.023 (3) |
C15 | 0.070 (3) | 0.175 (6) | 0.098 (4) | 0.045 (3) | 0.049 (3) | −0.003 (4) |
C16 | 0.048 (2) | 0.136 (4) | 0.090 (3) | 0.017 (2) | 0.037 (2) | 0.031 (3) |
C17 | 0.053 (2) | 0.111 (4) | 0.102 (4) | −0.007 (2) | 0.029 (2) | 0.015 (3) |
C18 | 0.050 (2) | 0.069 (2) | 0.079 (3) | −0.0013 (17) | 0.0248 (18) | −0.0074 (19) |
S1—O2 | 1.480 (3) | C10'—H1A' | 0.97 |
S1—O1 | 1.496 (3) | C10'—H1B' | 0.97 |
S1—C1 | 1.817 (3) | C11'—C12 | 1.663 (10) |
O3—N1 | 1.206 (5) | C11'—H1C' | 0.97 |
O4—N1 | 1.202 (5) | C11'—H1D' | 0.97 |
N1—C4 | 1.477 (4) | C10—C11 | 1.520 (11) |
N2—C7 | 1.502 (4) | C10—H10A | 0.97 |
N2—C13 | 1.512 (4) | C10—H10B | 0.97 |
N2—H100 | 0.87 (4) | C11—C12 | 1.455 (8) |
N2—H200 | 0.84 (4) | C11—H11A | 0.97 |
C1—C6 | 1.386 (4) | C11—H11B | 0.97 |
C1—C2 | 1.387 (4) | C12—H12A | 0.97 |
C2—C3 | 1.373 (5) | C12—H12B | 0.97 |
C2—H2 | 0.93 | C13—C18 | 1.514 (5) |
C3—C4 | 1.373 (5) | C13—C14 | 1.516 (6) |
C3—H3 | 0.93 | C13—H13 | 0.98 |
C4—C5 | 1.376 (5) | C14—C15 | 1.552 (7) |
C5—C6 | 1.384 (5) | C14—H14A | 0.97 |
C5—H5 | 0.93 | C14—H14B | 0.97 |
C6—H6 | 0.93 | C15—C16 | 1.495 (8) |
C7—C12 | 1.512 (6) | C15—H15A | 0.97 |
C7—C8 | 1.529 (6) | C15—H15B | 0.97 |
C7—H7 | 0.98 | C16—C17 | 1.511 (8) |
C8—C9 | 1.532 (6) | C16—H16A | 0.97 |
C8—H8A | 0.97 | C16—H16B | 0.97 |
C8—H8B | 0.97 | C17—C18 | 1.526 (6) |
C9—C10' | 1.342 (11) | C17—H17A | 0.97 |
C9—C10 | 1.653 (11) | C17—H17B | 0.97 |
C9—H9A | 0.97 | C18—H18A | 0.97 |
C9—H9B | 0.97 | C18—H18B | 0.97 |
C10'—C11' | 1.506 (12) | ||
O2—S1—O1 | 108.7 (2) | C10'—C11'—H1D' | 107.9 |
O2—S1—C1 | 101.23 (15) | C12—C11'—H1D' | 107.8 |
O1—S1—C1 | 101.45 (15) | H1C'—C11'—H1D' | 107.2 |
O4—N1—O3 | 122.8 (4) | C11—C10—C9 | 119.9 (8) |
O4—N1—C4 | 119.1 (4) | C11—C10—H10A | 107.4 |
O3—N1—C4 | 118.1 (4) | C9—C10—H10A | 107.4 |
C7—N2—C13 | 118.3 (3) | C11—C10—H10B | 107.4 |
C7—N2—H100 | 109 (2) | C9—C10—H10B | 107.4 |
C13—N2—H100 | 102 (2) | H10A—C10—H10B | 106.9 |
C7—N2—H200 | 110 (3) | C12—C11—C10 | 106.4 (7) |
C13—N2—H200 | 103 (2) | C12—C11—H11A | 110.5 |
H100—N2—H200 | 114 (3) | C10—C11—H11A | 110.5 |
C6—C1—C2 | 120.4 (3) | C12—C11—H11B | 110.5 |
C6—C1—S1 | 121.7 (2) | C10—C11—H11B | 110.5 |
C2—C1—S1 | 117.9 (2) | H11A—C11—H11B | 108.6 |
C3—C2—C1 | 119.9 (3) | C11—C12—C7 | 123.4 (7) |
C3—C2—H2 | 120.1 | C7—C12—C11' | 99.1 (7) |
C1—C2—H2 | 120.1 | C11—C12—H12A | 92.8 |
C2—C3—C4 | 118.8 (3) | C7—C12—H12A | 112 |
C2—C3—H3 | 120.6 | C11'—C12—H12A | 111.9 |
C4—C3—H3 | 120.6 | C11—C12—H12B | 105.2 |
C3—C4—C5 | 122.8 (3) | C7—C12—H12B | 112 |
C3—C4—N1 | 118.6 (3) | C11'—C12—H12B | 112 |
C5—C4—N1 | 118.5 (3) | H12A—C12—H12B | 109.6 |
C4—C5—C6 | 118.0 (3) | N2—C13—C18 | 109.2 (3) |
C4—C5—H5 | 121 | N2—C13—C14 | 110.5 (3) |
C6—C5—H5 | 121 | C18—C13—C14 | 111.2 (3) |
C5—C6—C1 | 120.1 (3) | N2—C13—H13 | 108.6 |
C5—C6—H6 | 120 | C18—C13—H13 | 108.6 |
C1—C6—H6 | 120 | C14—C13—H13 | 108.6 |
N2—C7—C12 | 110.9 (4) | C13—C14—C15 | 109.9 (5) |
N2—C7—C8 | 108.5 (3) | C13—C14—H14A | 109.7 |
C12—C7—C8 | 110.6 (3) | C15—C14—H14A | 109.7 |
N2—C7—H7 | 108.9 | C13—C14—H14B | 109.7 |
C12—C7—H7 | 108.9 | C15—C14—H14B | 109.7 |
C8—C7—H7 | 108.9 | H14A—C14—H14B | 108.2 |
C7—C8—C9 | 110.4 (4) | C16—C15—C14 | 111.8 (4) |
C7—C8—H8A | 109.6 | C16—C15—H15A | 109.3 |
C9—C8—H8A | 109.6 | C14—C15—H15A | 109.3 |
C7—C8—H8B | 109.6 | C16—C15—H15B | 109.3 |
C9—C8—H8B | 109.6 | C14—C15—H15B | 109.3 |
H8A—C8—H8B | 108.1 | H15A—C15—H15B | 107.9 |
C10'—C9—C8 | 121.9 (7) | C15—C16—C17 | 110.8 (4) |
C8—C9—C10 | 104.8 (5) | C15—C16—H16A | 109.5 |
C10'—C9—H9A | 106.8 | C17—C16—H16A | 109.5 |
C8—C9—H9A | 106.9 | C15—C16—H16B | 109.5 |
C10—C9—H9A | 110.1 | C17—C16—H16B | 109.5 |
C10'—C9—H9B | 106.9 | H16A—C16—H16B | 108.1 |
C8—C9—H9B | 106.9 | C16—C17—C18 | 111.2 (4) |
C10—C9—H9B | 120.7 | C16—C17—H17A | 109.4 |
H9A—C9—H9B | 106.7 | C18—C17—H17A | 109.4 |
C9—C10'—C11' | 105.5 (9) | C16—C17—H17B | 109.4 |
C9—C10'—H1A' | 110.6 | C18—C17—H17B | 109.4 |
C11'—C10'—H1A' | 110.6 | H17A—C17—H17B | 108 |
C9—C10'—H1B' | 110.6 | C13—C18—C17 | 111.4 (4) |
C11'—C10'—H1B' | 110.6 | C13—C18—H18A | 109.3 |
H1A'—C10'—H1B' | 108.8 | C17—C18—H18A | 109.3 |
C10'—C11'—C12 | 117.9 (8) | C13—C18—H18B | 109.3 |
C10'—C11'—H1C' | 107.8 | C17—C18—H18B | 109.3 |
C12—C11'—H1C' | 107.8 | H18A—C18—H18B | 108 |
O2—S1—C1—C6 | 98.1 (3) | C8—C9—C10'—C11' | −47.2 (11) |
O1—S1—C1—C6 | −13.9 (3) | C10—C9—C10'—C11' | −67 (2) |
O2—S1—C1—C2 | −80.0 (3) | C9—C10'—C11'—C12 | 55.2 (12) |
O1—S1—C1—C2 | 168.1 (3) | C10'—C9—C10—C11 | 109 (3) |
C6—C1—C2—C3 | −2.8 (5) | C8—C9—C10—C11 | −53.8 (9) |
S1—C1—C2—C3 | 175.3 (2) | C9—C10—C11—C12 | 42.7 (11) |
C1—C2—C3—C4 | 0.8 (5) | C10—C11—C12—C7 | −41.3 (10) |
C2—C3—C4—C5 | 1.1 (5) | C10—C11—C12—C11' | −62.2 (14) |
C2—C3—C4—N1 | −176.0 (3) | N2—C7—C12—C11 | 171.7 (6) |
O4—N1—C4—C3 | 177.9 (4) | C8—C7—C12—C11 | 51.2 (8) |
O3—N1—C4—C3 | −2.4 (6) | N2—C7—C12—C11' | −179.3 (5) |
O4—N1—C4—C5 | 0.7 (6) | C8—C7—C12—C11' | 60.1 (6) |
O3—N1—C4—C5 | −179.6 (4) | C10'—C11'—C12—C11 | 99.2 (17) |
C3—C4—C5—C6 | −1.1 (5) | C10'—C11'—C12—C7 | −63.2 (11) |
N1—C4—C5—C6 | 176.0 (3) | C7—N2—C13—C18 | −168.3 (3) |
C4—C5—C6—C1 | −1.0 (5) | C7—N2—C13—C14 | 69.1 (4) |
C2—C1—C6—C5 | 2.9 (5) | N2—C13—C14—C15 | 176.4 (4) |
S1—C1—C6—C5 | −175.1 (3) | C18—C13—C14—C15 | 55.0 (5) |
C13—N2—C7—C12 | 63.1 (4) | C13—C14—C15—C16 | −56.0 (6) |
C13—N2—C7—C8 | −175.1 (3) | C14—C15—C16—C17 | 56.6 (7) |
N2—C7—C8—C9 | −179.8 (4) | C15—C16—C17—C18 | −56.2 (6) |
C12—C7—C8—C9 | −57.9 (6) | N2—C13—C18—C17 | −178.0 (3) |
C7—C8—C9—C10' | 51.2 (10) | C14—C13—C18—C17 | −55.8 (5) |
C7—C8—C9—C10 | 57.4 (7) | C16—C17—C18—C13 | 55.9 (5) |
D—H···A | D—H | H···A | D···A | D—H···A |
N2—H100···O1i | 0.87 (4) | 1.86 (4) | 2.719 (5) | 165 (4) |
N2—H200···O2ii | 0.85 (4) | 1.99 (4) | 2.821 (5) | 166 (4) |
C3—H3···O2iii | 0.93 | 2.59 | 3.274 (5) | 131 |
C5—H5···O3iv | 0.93 | 2.48 | 3.265 (7) | 143 |
C6—H6···O1 | 0.93 | 2.49 | 2.874 (6) | 105 |
Symmetry codes: (i) −x+1, y−1/2, −z+3/2; (ii) x, −y+3/2, z−1/2; (iii) −x+1, −y+1, −z+2; (iv) −x, y+1/2, −z+3/2. |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- If you have already subscribed, you may need to register