Information card for entry 1502401

Structure parameters

• Formula: C38 H41 N3 O7
• Calculated formula: C38 H41 N3 O7
• SMILES: c1(ccccc1)COc1ccc2[C@H]3CC[C@@]4([C@@]5(CC[C@H]4[C@@H]3CCc2c1)C[C@@H]([C@H]1CCCN1C(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)O5)C
• Title of publication: Stereoselective synthesis of F-ring saturated estrone-derived inhibitors of Hedgehog signaling based on cyclopamine.
• Authors of publication: Zhang, Zhihui; Baubet, Valérie; Ventocilla, Christian; Xiang, Chaomei; Dahmane, Nadia; Winkler, Jeffrey D.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 4786 - 4789
• a: 7.1374 ± 0.0003 Å
• b: 10.4915 ± 0.0005 Å
• c: 23.5245 ± 0.0012 Å
• α: 96.57 ± 0.003°
• β: 91.75 ± 0.003°
• γ: 108.864 ± 0.002°
• Cell volume: 1651.72 ± 0.14 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0581
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No