Information card for entry 7153124

Structure parameters

• Formula: C9 H0 N8 O4
• Calculated formula: C16 H20 O5
• SMILES: O=C1O[C@@H](Cc2c1c1OC([C@@H](O)Cc1c(OC)c2)(C)C)C
• Title of publication: The first asymmetric total synthesis of (+)-coriandrone A and B.
• Authors of publication: Wang, Wenjing; Xue, Jijun; Tian, Tian; Jiao, Yingdong; Li, Ying
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 39
• Pages of publication: 6686 - 6690
• a: 8.7505 ± 0.0005 Å
• b: 10.8915 ± 0.0006 Å
• c: 15.6217 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1488.84 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0648
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No