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The title compound, C
14H
22N
3O
2S
+·C
4H
5O
4−, a well known agonist of the 5-hydroxytryptamine receptor, consists of sumatriptan cations and succinate anions. The ten-membered indole ring system is planar. The succinate moiety is nearly perpendicular to the ethylamine side chain, with a (−)synclinal conformation. The structure is stabilized by O—H
O, C—H
O and C—H
π intermolecular interactions.
Supporting information
CCDC reference: 238802
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- R factor = 0.064
- wR factor = 0.158
- Data-to-parameter ratio = 16.6
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.86
Alert level B
REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 28.05
From the CIF: _diffrn_reflns_theta_full 0.00
From the CIF: _reflns_number_total 4525
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 5040
Completeness (_total/calc) 89.78%
Alert level C
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ?
PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... N3
PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... C15
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
From the CIF: _diffrn_reflns_theta_max 28.05
From the CIF: _reflns_number_total 4525
From the CIF: _diffrn_reflns_limit_ max hkl 11. 14. 21.
From the CIF: _diffrn_reflns_limit_ min hkl -13. -14. -21.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 13. 14. 24.
Calculated minimum hkl -13. -14. -24.
1 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
3 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
1 ALERT type 2 Indicator that the structure model may be wrong or deficient
2 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: 'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'; software used to prepare material for publication: SHELXL97 and PARST (Nardelli, 1995).
α-{3-[2-(Dimethylammonio)ethyl]-1
H-indol-5-yl}-
N-methylmethanesulfonamide (sumatriptan) succinate
top
Crystal data top
C14H22N3O2S+·C4H5O4− | F(000) = 880 |
Mr = 413.49 | Dx = 1.321 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 9.9076 (9) Å | Cell parameters from 2738 reflections |
b = 11.2342 (10) Å | θ = 2.8–23.8° |
c = 18.7010 (16) Å | µ = 0.19 mm−1 |
β = 92.602 (2)° | T = 293 K |
V = 2079.3 (3) Å3 | Cubes, colourless |
Z = 4 | 0.21 × 0.20 × 0.18 mm |
Data collection top
Bruker Smart APEX CCD area-detector diffractometer | 3431 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.033 |
Graphite monochromator | θmax = 28.1°, θmin = 2.1° |
ω scans | h = −13→11 |
12456 measured reflections | k = −14→14 |
4525 independent reflections | l = −21→21 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.064 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.158 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.10 | w = 1/[σ2(Fo2) + (0.072P)2 + 0.603P] where P = (Fo2 + 2Fc2)/3 |
4525 reflections | (Δ/σ)max < 0.001 |
272 parameters | Δρmax = 0.35 e Å−3 |
0 restraints | Δρmin = −0.29 e Å−3 |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
S1 | 0.07257 (6) | 0.83322 (5) | 0.17545 (4) | 0.03659 (19) | |
O1 | −0.01500 (19) | 0.73739 (18) | 0.15476 (11) | 0.0534 (5) | |
O2 | 0.0708 (2) | 0.93553 (18) | 0.13051 (12) | 0.0619 (6) | |
O3 | 0.4193 (3) | 0.5607 (2) | 0.32896 (14) | 0.0750 (8) | |
O4 | 0.5084 (2) | 0.44690 (18) | 0.24719 (11) | 0.0560 (5) | |
O5 | 0.19980 (19) | 0.3020 (2) | 0.18001 (10) | 0.0566 (6) | |
O6 | 0.3803 (2) | 0.19826 (17) | 0.15821 (11) | 0.0576 (6) | |
N1 | 0.1160 (2) | 0.2409 (2) | 0.04499 (13) | 0.0420 (5) | |
N2 | 0.3995 (2) | 0.6487 (2) | −0.09081 (14) | 0.0508 (6) | |
N3 | 0.0403 (3) | 0.8678 (2) | 0.25592 (13) | 0.0477 (6) | |
C1 | 0.3188 (2) | 0.6058 (2) | 0.01593 (14) | 0.0375 (6) | |
C2 | 0.2799 (2) | 0.6322 (2) | 0.08447 (14) | 0.0395 (6) | |
H2 | 0.2463 | 0.5725 | 0.1132 | 0.047* | |
C3 | 0.2910 (2) | 0.7475 (2) | 0.11008 (15) | 0.0415 (6) | |
C4 | 0.3435 (3) | 0.8372 (2) | 0.06647 (16) | 0.0465 (7) | |
H4 | 0.3516 | 0.9143 | 0.0843 | 0.056* | |
C5 | 0.3828 (3) | 0.8141 (2) | −0.00145 (16) | 0.0467 (7) | |
H5 | 0.4179 | 0.8739 | −0.0296 | 0.056* | |
C6 | 0.3686 (2) | 0.6983 (2) | −0.02692 (15) | 0.0419 (6) | |
C7 | 0.3748 (3) | 0.5298 (3) | −0.08910 (16) | 0.0490 (7) | |
H7 | 0.3907 | 0.4773 | −0.1262 | 0.059* | |
C8 | 0.3238 (2) | 0.4983 (2) | −0.02565 (15) | 0.0425 (6) | |
C9 | 0.2917 (3) | 0.3755 (2) | −0.00128 (16) | 0.0472 (7) | |
H9A | 0.3374 | 0.3618 | 0.0450 | 0.057* | |
H9B | 0.3270 | 0.3188 | −0.0348 | 0.057* | |
C10 | 0.1421 (3) | 0.3530 (2) | 0.00500 (15) | 0.0420 (6) | |
H10A | 0.1022 | 0.4195 | 0.0295 | 0.050* | |
H10B | 0.0991 | 0.3478 | −0.0425 | 0.050* | |
C11 | −0.0308 (3) | 0.2233 (3) | 0.05453 (19) | 0.0619 (9) | |
H11A | −0.0765 | 0.2127 | 0.0086 | 0.093* | |
H11B | −0.0668 | 0.2918 | 0.0777 | 0.093* | |
H11C | −0.0439 | 0.1540 | 0.0835 | 0.093* | |
C12 | 0.1755 (3) | 0.1337 (2) | 0.01224 (17) | 0.0550 (8) | |
H12A | 0.1523 | 0.0644 | 0.0391 | 0.083* | |
H12B | 0.2720 | 0.1418 | 0.0127 | 0.083* | |
H12C | 0.1405 | 0.1257 | −0.0363 | 0.083* | |
C13 | 0.2413 (2) | 0.7789 (3) | 0.18262 (15) | 0.0449 (6) | |
H13A | 0.2997 | 0.8391 | 0.2047 | 0.054* | |
H13B | 0.2451 | 0.7089 | 0.2130 | 0.054* | |
C14 | 0.0730 (4) | 0.9859 (3) | 0.2831 (2) | 0.0902 (13) | |
H14A | 0.1627 | 1.0070 | 0.2704 | 0.135* | |
H14B | 0.0683 | 0.9863 | 0.3343 | 0.135* | |
H14C | 0.0098 | 1.0425 | 0.2627 | 0.135* | |
C15 | 0.4280 (3) | 0.4625 (2) | 0.29223 (15) | 0.0425 (6) | |
C16 | 0.3292 (3) | 0.3707 (3) | 0.31501 (16) | 0.0511 (7) | |
H16A | 0.2384 | 0.4000 | 0.3045 | 0.061* | |
H16B | 0.3401 | 0.3602 | 0.3664 | 0.061* | |
C17 | 0.3443 (3) | 0.2517 (2) | 0.27948 (15) | 0.0469 (7) | |
H17A | 0.2885 | 0.1943 | 0.3032 | 0.056* | |
H17B | 0.4375 | 0.2261 | 0.2862 | 0.056* | |
C18 | 0.3062 (3) | 0.2509 (2) | 0.20069 (14) | 0.0398 (6) | |
H1 | 0.435 (3) | 0.681 (3) | −0.1240 (18) | 0.054 (9)* | |
H2A | 0.153 (3) | 0.254 (2) | 0.0882 (17) | 0.050 (8)* | |
H3 | −0.031 (4) | 0.841 (3) | 0.267 (2) | 0.074 (11)* | |
H3A | 0.491 (4) | 0.608 (3) | 0.322 (2) | 0.087 (12)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
S1 | 0.0356 (3) | 0.0415 (3) | 0.0329 (4) | −0.0018 (2) | 0.0040 (2) | 0.0000 (3) |
O1 | 0.0491 (11) | 0.0636 (12) | 0.0473 (13) | −0.0125 (9) | 0.0014 (9) | −0.0153 (10) |
O2 | 0.0648 (13) | 0.0614 (12) | 0.0607 (14) | 0.0118 (10) | 0.0169 (11) | 0.0223 (11) |
O3 | 0.0746 (16) | 0.0699 (15) | 0.0830 (18) | −0.0204 (12) | 0.0322 (14) | −0.0317 (13) |
O4 | 0.0598 (12) | 0.0602 (12) | 0.0496 (13) | −0.0076 (9) | 0.0213 (10) | −0.0013 (10) |
O5 | 0.0406 (10) | 0.0946 (16) | 0.0345 (12) | 0.0141 (10) | 0.0013 (8) | 0.0026 (10) |
O6 | 0.0696 (14) | 0.0568 (12) | 0.0467 (13) | 0.0193 (10) | 0.0071 (10) | 0.0002 (10) |
N1 | 0.0429 (13) | 0.0531 (13) | 0.0297 (14) | −0.0018 (10) | −0.0030 (10) | 0.0033 (10) |
N2 | 0.0479 (14) | 0.0693 (16) | 0.0364 (15) | −0.0086 (11) | 0.0142 (11) | 0.0044 (12) |
N3 | 0.0466 (14) | 0.0567 (14) | 0.0407 (15) | −0.0116 (11) | 0.0106 (11) | −0.0122 (11) |
C1 | 0.0270 (12) | 0.0489 (14) | 0.0368 (16) | 0.0036 (10) | 0.0028 (10) | 0.0047 (11) |
C2 | 0.0337 (13) | 0.0490 (14) | 0.0360 (16) | 0.0043 (10) | 0.0048 (11) | 0.0063 (11) |
C3 | 0.0284 (12) | 0.0568 (15) | 0.0392 (16) | 0.0039 (11) | 0.0016 (11) | 0.0015 (12) |
C4 | 0.0369 (14) | 0.0477 (14) | 0.0549 (19) | −0.0032 (11) | 0.0033 (12) | −0.0020 (13) |
C5 | 0.0378 (14) | 0.0530 (16) | 0.0500 (19) | −0.0061 (11) | 0.0092 (12) | 0.0081 (13) |
C6 | 0.0300 (12) | 0.0558 (15) | 0.0405 (17) | −0.0015 (11) | 0.0068 (11) | 0.0067 (12) |
C7 | 0.0463 (15) | 0.0609 (17) | 0.0405 (17) | −0.0029 (13) | 0.0083 (12) | −0.0059 (13) |
C8 | 0.0360 (13) | 0.0506 (14) | 0.0414 (17) | 0.0003 (11) | 0.0064 (11) | 0.0003 (12) |
C9 | 0.0432 (15) | 0.0522 (15) | 0.0465 (18) | 0.0068 (11) | 0.0068 (13) | −0.0005 (13) |
C10 | 0.0449 (14) | 0.0446 (14) | 0.0360 (16) | 0.0013 (11) | −0.0029 (11) | 0.0016 (11) |
C11 | 0.0439 (16) | 0.080 (2) | 0.062 (2) | −0.0086 (14) | 0.0036 (15) | 0.0053 (17) |
C12 | 0.069 (2) | 0.0468 (15) | 0.049 (2) | 0.0042 (13) | 0.0012 (15) | 0.0066 (13) |
C13 | 0.0371 (14) | 0.0606 (16) | 0.0369 (17) | 0.0036 (11) | 0.0001 (11) | −0.0016 (13) |
C14 | 0.115 (3) | 0.074 (2) | 0.082 (3) | −0.024 (2) | 0.014 (2) | −0.043 (2) |
C15 | 0.0399 (14) | 0.0535 (15) | 0.0339 (16) | −0.0001 (11) | −0.0002 (12) | −0.0034 (12) |
C16 | 0.0466 (16) | 0.0756 (19) | 0.0316 (16) | −0.0163 (13) | 0.0055 (12) | −0.0060 (14) |
C17 | 0.0504 (16) | 0.0551 (15) | 0.0347 (17) | −0.0129 (12) | −0.0053 (12) | 0.0087 (12) |
C18 | 0.0392 (14) | 0.0434 (13) | 0.0370 (17) | −0.0051 (11) | 0.0042 (11) | 0.0047 (11) |
Geometric parameters (Å, º) top
S1—O2 | 1.423 (2) | C5—H5 | 0.9300 |
S1—O1 | 1.425 (2) | C7—C8 | 1.358 (4) |
S1—N3 | 1.601 (2) | C7—H7 | 0.9300 |
S1—C13 | 1.779 (3) | C8—C9 | 1.491 (4) |
O3—C15 | 1.304 (3) | C9—C10 | 1.514 (4) |
O3—H3A | 0.90 (4) | C9—H9A | 0.9700 |
O4—C15 | 1.199 (3) | C9—H9B | 0.9700 |
O5—C18 | 1.246 (3) | C10—H10A | 0.9700 |
O6—C18 | 1.254 (3) | C10—H10B | 0.9700 |
N1—C12 | 1.484 (4) | C11—H11A | 0.9600 |
N1—C11 | 1.487 (4) | C11—H11B | 0.9600 |
N1—C10 | 1.493 (3) | C11—H11C | 0.9600 |
N1—H2A | 0.89 (3) | C12—H12A | 0.9600 |
N2—C7 | 1.358 (4) | C12—H12B | 0.9600 |
N2—C6 | 1.366 (4) | C12—H12C | 0.9600 |
N2—H1 | 0.82 (3) | C13—H13A | 0.9700 |
N3—C14 | 1.452 (4) | C13—H13B | 0.9700 |
N3—H3 | 0.80 (4) | C14—H14A | 0.9600 |
C1—C2 | 1.387 (4) | C14—H14B | 0.9600 |
C1—C6 | 1.415 (3) | C14—H14C | 0.9600 |
C1—C8 | 1.438 (4) | C15—C16 | 1.497 (4) |
C2—C3 | 1.384 (4) | C16—C17 | 1.503 (4) |
C2—H2 | 0.9300 | C16—H16A | 0.9700 |
C3—C4 | 1.410 (4) | C16—H16B | 0.9700 |
C3—C13 | 1.506 (4) | C17—C18 | 1.504 (4) |
C4—C5 | 1.370 (4) | C17—H17A | 0.9700 |
C4—H4 | 0.9300 | C17—H17B | 0.9700 |
C5—C6 | 1.391 (4) | | |
| | | |
O2—S1—O1 | 117.3 (1) | N1—C10—C9 | 111.8 (2) |
O2—S1—N3 | 111.2 (1) | N1—C10—H10A | 109.3 |
O1—S1—N3 | 107.1 (1) | C9—C10—H10A | 109.3 |
O2—S1—C13 | 108.0 (1) | N1—C10—H10B | 109.3 |
O1—S1—C13 | 108.7 (1) | C9—C10—H10B | 109.3 |
N3—S1—C13 | 103.9 (1) | H10A—C10—H10B | 107.9 |
C15—O3—H3A | 111 (2) | N1—C11—H11A | 109.5 |
C12—N1—C11 | 110.5 (2) | N1—C11—H11B | 109.5 |
C12—N1—C10 | 113.4 (2) | H11A—C11—H11B | 109.5 |
C11—N1—C10 | 111.4 (2) | N1—C11—H11C | 109.5 |
C12—N1—H2A | 111.1 (19) | H11A—C11—H11C | 109.5 |
C11—N1—H2A | 106.1 (19) | H11B—C11—H11C | 109.5 |
C10—N1—H2A | 103.9 (19) | N1—C12—H12A | 109.5 |
C7—N2—C6 | 109.4 (2) | N1—C12—H12B | 109.5 |
C7—N2—H1 | 123 (2) | H12A—C12—H12B | 109.5 |
C6—N2—H1 | 127 (2) | N1—C12—H12C | 109.5 |
C14—N3—S1 | 120.0 (2) | H12A—C12—H12C | 109.5 |
C14—N3—H3 | 116 (3) | H12B—C12—H12C | 109.5 |
S1—N3—H3 | 112 (3) | C3—C13—S1 | 110.90 (18) |
C2—C1—C6 | 119.0 (2) | C3—C13—H13A | 109.5 |
C2—C1—C8 | 134.2 (2) | S1—C13—H13A | 109.5 |
C6—C1—C8 | 106.8 (2) | C3—C13—H13B | 109.5 |
C3—C2—C1 | 119.9 (2) | S1—C13—H13B | 109.5 |
C3—C2—H2 | 120.0 | H13A—C13—H13B | 108.0 |
C1—C2—H2 | 120.0 | N3—C14—H14A | 109.5 |
C2—C3—C4 | 119.6 (2) | N3—C14—H14B | 109.5 |
C2—C3—C13 | 120.4 (2) | H14A—C14—H14B | 109.5 |
C4—C3—C13 | 119.9 (2) | N3—C14—H14C | 109.5 |
C5—C4—C3 | 121.9 (3) | H14A—C14—H14C | 109.5 |
C5—C4—H4 | 119.0 | H14B—C14—H14C | 109.5 |
C3—C4—H4 | 119.0 | O4—C15—O3 | 123.8 (3) |
C4—C5—C6 | 117.8 (2) | O4—C15—C16 | 124.3 (3) |
C4—C5—H5 | 121.1 | O3—C15—C16 | 111.9 (2) |
C6—C5—H5 | 121.1 | C15—C16—C17 | 114.0 (2) |
N2—C6—C5 | 131.2 (2) | C15—C16—H16A | 108.7 |
N2—C6—C1 | 107.1 (2) | C17—C16—H16A | 108.7 |
C5—C6—C1 | 121.7 (3) | C15—C16—H16B | 108.7 |
C8—C7—N2 | 110.6 (3) | C17—C16—H16B | 108.7 |
C8—C7—H7 | 124.7 | H16A—C16—H16B | 107.6 |
N2—C7—H7 | 124.7 | C16—C17—C18 | 114.4 (2) |
C7—C8—C1 | 106.1 (2) | C16—C17—H17A | 108.7 |
C7—C8—C9 | 126.9 (3) | C18—C17—H17A | 108.7 |
C1—C8—C9 | 126.7 (2) | C16—C17—H17B | 108.7 |
C8—C9—C10 | 113.6 (2) | C18—C17—H17B | 108.7 |
C8—C9—H9A | 108.8 | H17A—C17—H17B | 107.6 |
C10—C9—H9A | 108.8 | O5—C18—O6 | 122.1 (3) |
C8—C9—H9B | 108.8 | O5—C18—C17 | 118.2 (2) |
C10—C9—H9B | 108.8 | O6—C18—C17 | 119.7 (2) |
H9A—C9—H9B | 107.7 | | |
| | | |
O2—S1—N3—C14 | −27.7 (3) | N2—C7—C8—C9 | −175.9 (3) |
O1—S1—N3—C14 | −157.0 (3) | C2—C1—C8—C7 | −178.5 (3) |
C13—S1—N3—C14 | 88.1 (3) | C6—C1—C8—C7 | 0.2 (3) |
C6—C1—C2—C3 | −0.4 (4) | C2—C1—C8—C9 | −3.8 (5) |
C8—C1—C2—C3 | 178.2 (3) | C6—C1—C8—C9 | 174.9 (2) |
C1—C2—C3—C4 | −0.8 (4) | C7—C8—C9—C10 | −112.1 (3) |
C1—C2—C3—C13 | 176.3 (2) | C1—C8—C9—C10 | 74.2 (4) |
C2—C3—C4—C5 | 0.7 (4) | C12—N1—C10—C9 | −58.0 (3) |
C13—C3—C4—C5 | −176.3 (2) | C11—N1—C10—C9 | 176.7 (2) |
C3—C4—C5—C6 | 0.5 (4) | C8—C9—C10—N1 | −166.9 (2) |
C7—N2—C6—C5 | 176.3 (3) | C2—C3—C13—S1 | −93.9 (3) |
C7—N2—C6—C1 | −1.6 (3) | C4—C3—C13—S1 | 83.1 (3) |
C4—C5—C6—N2 | −179.3 (3) | O2—S1—C13—C3 | −59.0 (2) |
C4—C5—C6—C1 | −1.7 (4) | O1—S1—C13—C3 | 69.1 (2) |
C2—C1—C6—N2 | 179.8 (2) | N3—S1—C13—C3 | −177.14 (19) |
C8—C1—C6—N2 | 0.9 (3) | O4—C15—C16—C17 | 3.6 (4) |
C2—C1—C6—C5 | 1.6 (4) | O3—C15—C16—C17 | −174.2 (3) |
C8—C1—C6—C5 | −177.3 (2) | C15—C16—C17—C18 | −68.5 (3) |
C6—N2—C7—C8 | 1.8 (3) | C16—C17—C18—O5 | −45.0 (3) |
N2—C7—C8—C1 | −1.2 (3) | C16—C17—C18—O6 | 135.8 (3) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H2A···O5 | 0.88 (3) | 1.84 (3) | 2.710 (3) | 168 (3) |
N2—H1···O6i | 0.81 (3) | 2.39 (3) | 3.091 (3) | 145 (3) |
O3—H3A···O6ii | 0.90 (4) | 1.66 (4) | 2.519 (3) | 159 (4) |
N3—H3···O5iii | 0.80 (4) | 2.03 (4) | 2.811 (3) | 164 (4) |
C10—H10B···O1iv | 0.97 | 2.42 | 3.347 (3) | 160 |
C12—H12A···O2v | 0.96 | 2.41 | 3.337 (4) | 163 |
C13—H13A···O4ii | 0.97 | 2.39 | 3.337 (4) | 164 |
Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x+1, y+1/2, −z+1/2; (iii) −x, y+1/2, −z+1/2; (iv) −x, −y+1, −z; (v) x, y−1, z. |
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