Information card for entry 8100615

Structure parameters

• Formula: C16 H18 N2 O5 S
• Calculated formula: C16 H18 N2 O5 S
• SMILES: c1cccc2[C@@]3(CSCC[C@H](NC(=O)CN3C(=O)c12)C(=O)OC)O
• Title of publication: Crystal structure of (4bS,9S)4b-hydroxy-11,13-dioxo-4b,7,8,9,10,11, 12,13-octahydro-5H-6-thia-10,12a-diaza-cyclodeca[a]indene-9-carboxylic acid methyl ester, C~16~H~18~N~2~O~5~S, with a remarkable short S···H contact of 2.61 Å
• Authors of publication: Griesbeck, Axel G.; Oelgemöller, Michael; Lex, Johann
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2002
• Journal volume: 217
• Journal issue: 2
• Pages of publication: 235 - 236
• a: 10.39 ± 0.001 Å
• b: 7.105 ± 0.001 Å
• c: 11.639 ± 0.001 Å
• α: 90°
• β: 109.95 ± 0.01°
• γ: 90°
• Cell volume: 807.64 ± 0.15 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