Information card for entry 4023700

Structure parameters

• Chemical name: (4aR,5aS,8S,9S,9aS,10aR)-9-(2-bromo-5-methoxycyclohexylthio)-8- (methoxymethoxy)-4a-methyldecahydro-2H-naphtho[2,3-e][1,3]oxazine-2,4(3H)-dione
• Formula: C22 H27 Br N O6 S
• Calculated formula: C22 H27 Br N O6 S
• SMILES: Brc1c(S[C@@H]2[C@@H](OCOC)CC[C@H]3C[C@]4(C(=O)NC(=O)O[C@@H]4C[C@H]23)C)cc(OC)cc1.Brc1c(S[C@H]2[C@H](OCOC)CC[C@@H]3C[C@@]4(C(=O)NC(=O)O[C@H]4C[C@@H]23)C)cc(OC)cc1
• Title of publication: 1,3-Diaxially Substituted trans-Decalins: Potential Nonsteroidal Human Progesterone Receptor Inhibitors
• Authors of publication: Ze Li; E. Blake Watkins; Hua Liu; Amar G. Chittiboyina; Paulo B. Carvalho; Mitchell A. Avery
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7764 - 7767
• a: 10.2085 ± 0.0004 Å
• b: 19.7308 ± 0.0006 Å
• c: 11.4516 ± 0.0003 Å
• α: 90°
• β: 93.841 ± 0.002°
• γ: 90°
• Cell volume: 2301.42 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No