Information card for entry 7152441

Structure parameters

• Formula: C33 H42 Cl N O4
• Calculated formula: C33 H42 Cl N O4
• SMILES: [Cl-].O(C)c1cc2c(cc1OC)[C@@]1([C@H](O)C2)CC[C@@H]2[C@H]1[C@H]2C[NH+](Cc1ccccc1)[C@H](C)c1ccccc1.OC
• Title of publication: Stereoselective construction of the tetracyclic core of Cryptotrione.
• Authors of publication: Chen, Song; Rong, Chao; Feng, Pengju; Li, Songlei; Shi, Yian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 29
• Pages of publication: 5518 - 5520
• a: 12.3304 ± 0.0017 Å
• b: 12.3304 ± 0.0017 Å
• c: 38.821 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5902.3 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.321
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No