Information card for entry 2010237

Structure parameters

• Chemical name: N-Acetylandrost-4-ene-3-one[16,17-d]-3'-methylpyrazole
• Formula: C23 H30 N2 O3
• Calculated formula: C23 H30 N2 O2
• SMILES: C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3Cc2c1c(C)nn2C(=O)C)C
• Title of publication: <i>N</i>^1^-Acetyl-3'-methylandrosta-4,16-dieno[16,17-<i>d</i>]pyrazole-3-one
• Authors of publication: Lindeman, Sergey V.; Yanovsky, Alexandr I.; Struchkov, Yurii T.; Huipe Nava, Ezequiel; Kamernitzky, Alexey V.; Skorova, Alina V.; Vesela, Irina V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 2054 - 2056
• a: 10.793 ± 0.002 Å
• b: 8.168 ± 0.002 Å
• c: 11.289 ± 0.002 Å
• α: 90°
• β: 91.3 ± 0.03°
• γ: 90°
• Cell volume: 995 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0524
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections: 0.1284
• Weighted residual factors for significantly intense reflections: 0.127
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for significantly intense reflections: 1.053
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No