Information card for entry 4021882

Structure parameters

• Formula: C39 H42 Br N3 O3
• Calculated formula: C39 H42 Br N3 O3
• SMILES: Br/C(=C\c1ccccc1)[C@H]1OC2(N(C)[C@@H]([C@H](N2C)c2ccccc2)c2ccccc2)N(Cc2ccccc2)[C@@H]1C(=O)OC(C)(C)C.Br/C(=C\c1ccccc1)[C@@H]1OC2(N(C)[C@H]([C@@H](N2C)c2ccccc2)c2ccccc2)N(Cc2ccccc2)[C@H]1C(=O)OC(C)(C)C
• Title of publication: Guanidinium Ylide Mediated Aziridination: Identification of a Spiro Imidazolidine-Oxazolidine Intermediate
• Authors of publication: Wannaporn Disadee; Tsutomu Ishikawa; Masatoshi Kawahata; Kentaro Yamaguchi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6600 - 6603
• a: 9.1682 ± 0.0014 Å
• b: 13.934 ± 0.002 Å
• c: 14.818 ± 0.002 Å
• α: 103.742 ± 0.002°
• β: 102.728 ± 0.002°
• γ: 103.863 ± 0.002°
• Cell volume: 1706.3 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0684
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No