Information card for entry 4037705

Structure parameters

• Formula: C13 H13 N O2
• Calculated formula: C13 H13 N O2
• SMILES: O1C(=O)[C@H]([C@H](c2c1cccc2)C(C)C)C#N.O1C(=O)[C@@H]([C@@H](c2c1cccc2)C(C)C)C#N
• Title of publication: Organo Photoinduced Decarboxylative Alkylation of Coumarins with N-(Acyloxy)phthalimide.
• Authors of publication: Tripathi, Krishna N.; Belal, Md; Singh, Ravi P.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 6.626 ± 0.0007 Å
• b: 9.2576 ± 0.001 Å
• c: 9.4803 ± 0.001 Å
• α: 86.984 ± 0.003°
• β: 81.532 ± 0.003°
• γ: 88.372 ± 0.003°
• Cell volume: 574.27 ± 0.11 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.691
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No