Information card for entry 1502400

Structure parameters

• Formula: C38 H42 Br N O3
• Calculated formula: C38 H42 Br N O3
• SMILES: c1(ccc2[C@H]3CC[C@@]4([C@]5(C[C@H]6[C@H](CCCN6C(=O)c6ccc(cc6)Br)O5)CC[C@H]4[C@@H]3CCc2c1)C)OCc1ccccc1
• 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: 9.389 ± 0.0005 Å
• b: 15.1811 ± 0.0007 Å
• c: 44.014 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6273.6 ± 0.5 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No