Information card for entry 1507489

Structure parameters

• Formula: C30 H35 N O12
• Calculated formula: C30 H35 N O12
• SMILES: C1(=O)CC[C@@H](O1)[C@@H]1CC(=O)[C@H]2[C@H]([C@H]1C(=O)OC)[C@H](C[C@@]1([C@]2(CC[C@H]1COC(=O)c1ccc(cc1)N(=O)=O)O)C)OC(=O)C
• Title of publication: Studies directed toward asymmetric synthesis of cardioactive steroids via anionic polycyclization.
• Authors of publication: Yang, Zhixiang; Shannon, Dean; Truong, Vouy-Linh; Deslongchamps, Pierre
• Journal of publication: Organic letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 26
• Pages of publication: 4693 - 4696
• a: 28.625 ± 0.003 Å
• b: 6.7023 ± 0.0006 Å
• c: 17.446 ± 0.002 Å
• α: 90°
• β: 121.459 ± 0.003°
• γ: 90°
• Cell volume: 2855.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No