Information card for entry 4027751

Structure parameters

• Chemical name: 3-(4-methoxyphenylimino)cholest-4-ene-6-one
• Formula: C34 H49 N O2
• Calculated formula: C34 H49 N O2
• SMILES: O=C1C2=CC(=N\c3ccc(OC)cc3)\CC[C@@]2([C@@H]2[C@@H](C1)[C@H]1[C@](CC2)([C@H](CC1)[C@H](C)CCCC(C)C)C)C
• Title of publication: Synthesis and Chiroptical Properties of Arylimines of Cholest-4-ene-3,6-dione
• Authors of publication: Xin Geng; Joel T. Mague; Robert A. Pascal
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10920 - 10924
• a: 8.752 ± 0.002 Å
• b: 9.601 ± 0.003 Å
• c: 34.398 ± 0.009 Å
• α: 90°
• β: 90.406 ± 0.004°
• γ: 90°
• Cell volume: 2890.3 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0909
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1867
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No