Information card for entry 2234218

Structure parameters

• Chemical name: 3β-Chloro-6-[2-(2-cyanoacetyl)hydrazin-1-ylidene]-5α-cholestane
• Formula: C30 H48 Cl N3 O
• Calculated formula: C30 H48 Cl N3 O
• SMILES: N#CCC(=O)N/N=C1\C[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@@H]1C[C@@H](Cl)CC2)C)[C@@H](CCCC(C)C)C
• Title of publication: 3β-Chloro-6-[2-(2-cyanoacetyl)hydrazin-1-ylidene]-5α-cholestane
• Authors of publication: Yusufzai, Samina Khan; Osman, Hasnah; Abdul Rahim, Aisyah Saad; Arshad, Suhana; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1056 - o1057
• a: 11.1623 ± 0.0002 Å
• b: 19.7586 ± 0.0003 Å
• c: 26.4077 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5824.26 ± 0.16 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.1035
• Weighted residual factors for significantly intense reflections: 0.2179
• Weighted residual factors for all reflections included in the refinement: 0.2214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes