Information card for entry 8101107

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 ų
• 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 Fobs: No