Information card for entry 1551654

Structure parameters

• Formula: C26 H43 N O4
• Calculated formula: C26 H43 N O4
• SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2C(=O)NC2CCCCC2)C)C1)C.O.O
• Title of publication: Crystal Structure and Synthesis of N-cyclohexyl-3^|^beta;-hydroxyandrost-5,16-diene-17-carboxamide dihydrate
• Authors of publication: Lopez-LEZAMA, Juan; Soriano-GARCIA, Manuel; Valencia-ISLAS, Norma A.; CABEZA, Marisa
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2014
• Journal volume: 30
• Journal issue: 0
• Pages of publication: 59
• a: 6.0636 ± 0.0004 Å
• b: 14.2351 ± 0.0009 Å
• c: 14.6751 ± 0.0008 Å
• α: 90°
• β: 101.68 ± 0.002°
• γ: 90°
• Cell volume: 1240.47 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1198
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 0.806
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No