Information card for entry 4030087

Structure parameters

• Chemical name: 2-(4-bromophenyl)-3a,5-dimethyl- -3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole 1-oxide
• Formula: C14 H17 Br N2 O2
• Calculated formula: C14 H17 Br N2 O2
• SMILES: Brc1ccc(C2=N(=O)[C@@H]3[C@@](N=C(C3)C)(C2)C)cc1.O.Brc1ccc(C2=N(=O)[C@H]3[C@](N=C(C3)C)(C2)C)cc1.O
• Title of publication: Reactions of Nitrosoalkenes with Dipyrromethanes and Pyrroles: Insight into the Mechanistic Pathway.
• Authors of publication: Nunes, Sandra C. C.; Lopes, Susana M. M.; Gomes, Clara S. B.; Lemos, Américo; Pais, Alberto A. C. C.; Pinho E Melo, Teresa M V D
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 10456
• a: 7.5819 ± 0.0012 Å
• b: 11.1103 ± 0.0017 Å
• c: 16.53 ± 0.003 Å
• α: 90°
• β: 95.621 ± 0.01°
• γ: 90°
• Cell volume: 1385.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1417
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No