Information card for entry 4038463

Structure parameters

• Formula: C27 H18 N O4
• Calculated formula: C27 H18 O4
• SMILES: O1c2c(c3c4c5c6c7C=CCOc7ccc6ccc5OCOc4ccc3cc2)C=CC1
• Title of publication: Synthesis of Concave and Vaulted 2<i>H</i>-Pyran-Fused BINOLs and Corresponding [5] and [7]-Oxa-helicenoids: Regioselective Cascade-Concerted Route and DFT Studies.
• Authors of publication: Kamble, Siddharth B.; Maliekal, Parimal J.; Dharpure, Pankaj D.; Badani, Purav M.; Karnik, Anil V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 7.49 ± 0.002 Å
• b: 13.833 ± 0.004 Å
• c: 18.496 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1916.4 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0752
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No