Information card for entry 7152428

Structure parameters

• Chemical name: ethyl (2RS,3RS,5RS)-4-(4-bromophenyl)-2-(4-methoxyphenyl)-2,3,4,5-tetrohydro-2,5- epoxy-1,4-benzoxazepine-3-carboxylate
• Formula: C25 H22 Br N O5
• Calculated formula: C25 H22 Br N O5
• SMILES: Brc1ccc(N2[C@H]3O[C@](Oc4ccccc34)([C@H]2C(=O)OCC)c2ccc(OC)cc2)cc1.Brc1ccc(N2[C@@H]3O[C@@](Oc4ccccc34)([C@@H]2C(=O)OCC)c2ccc(OC)cc2)cc1
• Title of publication: Intramolecular cycloaddition of azomethine ylides, from imines of O-acylsalicylic aldehyde and ethyl diazoacetate, to ester carbonyl - experimental and DFT computational study.
• Authors of publication: Kadina, Anastasia P.; Khlebnikov, Alexander F.; Novikov, Mikhail S.; Pérez, Pedro J; Yufit, Dmitry S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 29
• Pages of publication: 5582 - 5591
• a: 8.1931 ± 0.0002 Å
• b: 11.5561 ± 0.0003 Å
• c: 13.5965 ± 0.0004 Å
• α: 65.465 ± 0.001°
• β: 89.457 ± 0.001°
• γ: 70.356 ± 0.001°
• Cell volume: 1090.13 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No