Crystallography Open Database

Information card for entry 8101107

Preview

Coordinates	8101107.cif

Structure parameters

Formula	C27 H36 N2 O7 S
Calculated formula	C27 H36 N2 O7 S
SMILES	S(=O)(=O)(N(C)[C@H]1C[C@@]23N(C1=O)[C@H]([C@@H](O)[C@@H](C2)[C@H](O)CC3)Cc1ccc(OC)cc1)c1ccc(cc1)C.O
Title of publication	Crystal structure of (1S,3S,6S,7S,8S,9R)-7,9-dihydroxy-6-(4-methoxybenzyl)- 3-[N-methyl-N-(4-methylphenyl)sulfonylamino]-5-azatricyclo[6.3.1.0 ^1.5^]dodecan-4-one—water (1/1), C~27~H~34~N~2~O~6~S · H~2~O
Authors of publication	Ousmer, Malika; Braun, Norbert A.; Ciufolini, Marco A.; Perrin, Monique
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2001
Journal volume	216
Journal issue	4
Pages of publication	621 - 622
a	6.3113 ± 0.0013 Å
b	24.063 ± 0.005 Å
c	8.7559 ± 0.0018 Å
α	90°
β	99.28 ± 0.03°
γ	90°
Cell volume	1312.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.