Information card for entry 7150779

Structure parameters

• Common name: (E)-methyl 2-((E)-1,3-bis(4-bromobenzyl)-4'-ethyl-5'-(2- methoxy-2-oxoethylidene)-1'-phenyl-1,3-dihydrospiro(benzo(d)imidazole- 2,3'-pyrrolidine)-2'-ylidene)propanoate
• Formula: C39 H37 Br2 N3 O4
• Calculated formula: C39 H37 Br2 N3 O4
• SMILES: Brc1ccc(cc1)CN1c2ccccc2N(Cc2ccc(Br)cc2)C21C(=C(C)C(=O)OC)N(c1ccccc1)C(=C\C(=O)OC)\C2CC
• Title of publication: Synthesis of novel synthetic intermediates from the reaction of benzimidazole and triazole carbenes with ketenimines and their application in the construction of spiro-pyrroles
• Authors of publication: Mo, Jun-Ming; Ma, Yang-Guang; Cheng, Ying
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 23
• Pages of publication: 5010 - 5019
• a: 9.3172 ± 0.0001 Å
• b: 21.0352 ± 0.0002 Å
• c: 17.9002 ± 0.0002 Å
• α: 90°
• β: 96.187 ± 0.001°
• γ: 90°
• Cell volume: 3487.81 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No