Information card for entry 1503258

Structure parameters

• Formula: C21 H28 O5
• Calculated formula: C21 H28 O5
• SMILES: O[C@@H]1CCC[C@]23O[C@]4(CC2)C(=CC[C@]2([C@H]4CCC42OCCO4)C)C(=O)[C@@H]13.O[C@H]1CCC[C@@]23O[C@@]4(CC2)C(=CC[C@@]2([C@@H]4CCC42OCCO4)C)C(=O)[C@H]13
• Title of publication: Concise synthesis of the oxapentacyclic core of cortistatin A.
• Authors of publication: Yu, Fangmiao; Li, Guozhi; Gao, Peng; Gong, Hongju; Liu, Yinghua; Wu, Yongming; Cheng, Bin; Zhai, Hongbin
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 22
• Pages of publication: 5135 - 5137
• a: 7.3454 ± 0.0009 Å
• b: 10.6476 ± 0.0013 Å
• c: 12.4508 ± 0.0016 Å
• α: 94.782 ± 0.002°
• β: 107.021 ± 0.002°
• γ: 102.586 ± 0.002°
• Cell volume: 897.39 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No