Information card for entry 2011254

Structure parameters

• Chemical name: (6R)-6-(3'β-acetoxy-5'-androsten-17'β-yl)-2-phenyl- 5,6-dihydro-4H-[1,3]oxazine
• Formula: C31 H41 N O3
• Calculated formula: C31 H41 N O3
• SMILES: CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H]2CCN=C(O2)c2ccccc2)C)C1)C
• Title of publication: A steroidal phenyldihydro-1,3-oxazine derivative
• Authors of publication: Hewitt, Manuel; Schneider, Thomas R.; Szemerédi, Zsuzsanna; Hajnal, Andrea; Wölfling, Janos; Schneider, Gyula
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: e363 - e364
• a: 9.438 ± 0.002 Å
• b: 8.529 ± 0.002 Å
• c: 16.503 ± 0.003 Å
• α: 90°
• β: 98.38 ± 0.03°
• γ: 90°
• Cell volume: 1314.3 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No