Information card for entry 4023646

Structure parameters

• Formula: C18 H17 N O5
• Calculated formula: C18 H17 N O5
• SMILES: O([C@H]1[C@@H](Cc2ccccc12)[C@@H](C(=O)OC)N(=O)=O)c1ccccc1.O([C@@H]1[C@H](Cc2ccccc12)[C@H](C(=O)OC)N(=O)=O)c1ccccc1
• Title of publication: Nucleophilic Addition of Phenol Derivatives to Methyl 1-Nitrocyclopropanecarboxylates
• Authors of publication: Olga Lifchits; Irina Zakharian
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6838 - 6840
• a: 9.7146 ± 0.001 Å
• b: 11.0069 ± 0.0011 Å
• c: 30.585 ± 0.003 Å
• α: 90°
• β: 96.608 ± 0.006°
• γ: 90°
• Cell volume: 3248.6 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.109
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No