Information card for entry 4026241

Structure parameters

• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• SMILES: O=C1O[C@]2([C@H](CC1)[C@@H](CC[C@H]1[C@@H]2OC(=O)C1=C)C)C.O=C1O[C@@]2([C@@H](CC1)[C@H](CC[C@@H]1[C@H]2OC(=O)C1=C)C)C
• Title of publication: Total Synthesis of the G2/M DNA Damage Checkpoint Inhibitor Psilostachyin C
• Authors of publication: Chao Li; Shanghui Tu; Shuguang Wen; Shan Li; Junbiao Chang; Feng Shao; Xiaoguang Lei
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3566 - 3570
• a: 7.9416 ± 0.0016 Å
• b: 7.0441 ± 0.0014 Å
• c: 23.239 ± 0.005 Å
• α: 90°
• β: 92.42 ± 0.03°
• γ: 90°
• Cell volume: 1298.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.1969
• Weighted residual factors for all reflections included in the refinement: 0.2047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No