Information card for entry 1505032

Structure parameters

• Common name: Steroid 1
• Chemical name: Compound 1.
• Formula: C30 H48 N2 O3
• Calculated formula: C30 H48 N2 O3
• SMILES: C1=C2[C@H]([C@]3([C@H](C1)N=C(OC3)C(C)C)C)CC[C@@H]1[C@H](C(=O)C[C@]3([C@]1(C[C@H]([C@@H]3[C@H](C)N(C)C)O)C)C)C2
• Title of publication: New potent acetylcholinesterase inhibitors in the tetracyclic triterpene series.
• Authors of publication: Sauvaître, Thibault; Barlier, Mireille; Herlem, Denyse; Gresh, Nohad; Chiaroni, Angèle; Guenard, Daniel; Guillou, Catherine
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2007
• Journal volume: 50
• Journal issue: 22
• Pages of publication: 5311 - 5323
• a: 6.135 ± 0.002 Å
• b: 6.77 ± 0.003 Å
• c: 17.17 ± 0.007 Å
• α: 92.3 ± 0.03°
• β: 97.87 ± 0.03°
• γ: 99.35 ± 0.03°
• Cell volume: 695.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No