Information card for entry 8100996

Structure parameters

• Formula: C31.25 H39 N2 O8.25 S
• Calculated formula: C31.25 H39 N2 O8.25 S
• Title of publication: Crystal structure of (1S,3S,6S,7S,8S,9S)-7,9-diacetoxy-6-(4-methoxybenzyl)- 3-[N-methyl-N-(4-methylphenyl)sulfonylamino]-5-azatricyclo[6.3.1.0^1,5^] dodecan-4-one—methanol (1/0.25), C~31~H~38~N~2~O~8~S · ¼ (CH~3~OH)
• Authors of publication: Bavoux, C.; Perrin, M.; Ousmer, M.; Braun, N. A.; Ciufolini, M.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2001
• Journal volume: 216
• Journal issue: 3
• Pages of publication: 361 - 362
• a: 12.111 ± 0.002 Å
• b: 12.111 ± 0.002 Å
• c: 42.151 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6182.2 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1361
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No