Information card for entry 2013785

Structure parameters

• Formula: C24 H31 N O2
• Calculated formula: C24 H31 N O2
• SMILES: Oc1ccc2c(c1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)CCCCCC#N
• Title of publication: 6-[3-Hydroxy-17-oxoestra-1,3,5(10)-trien-7β-yl]hexanenitrile
• Authors of publication: Yamamoto, Chishou; Matsumoto, Taisuke; Watanabe, Masataka; Hitzer, Eckhard M. S.; Mataka, Shuntaro; Thiemann, Thies
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o130 - o132
• a: 6.639 ± 0.003 Å
• b: 13.53 ± 0.006 Å
• c: 11.91 ± 0.005 Å
• α: 90°
• β: 107.25 ± 0.03°
• γ: 90°
• Cell volume: 1021.7 ± 0.8 ų
• Cell temperature: 293.1 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 significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No