Information card for entry 7150780

Structure parameters

• Common name: (E)-methyl 1,3-bis(4-bromobenzyl)-2'-(1-methoxy-1-oxopropan-2- ylidene)-5'-phenethyl-1'-phenyl-1,1',2',3- tetrahydrospiro(benzo(d)imidazole-2,3'-pyrrole)-4'-carboxylate
• Formula: C44 H39 Br2 N3 O4
• Calculated formula: C44 H39 Br2 N3 O4
• SMILES: Brc1ccc(CN2c3ccccc3N(C32C(=C(\C)C(=O)OC)\N(C(=C3C(=O)OC)CCc2ccccc2)c2ccccc2)Cc2ccc(Br)cc2)cc1
• 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: 7.7608 ± 0.0016 Å
• b: 18.522 ± 0.004 Å
• c: 26.266 ± 0.005 Å
• α: 90°
• β: 94.7 ± 0.03°
• γ: 90°
• Cell volume: 3762.9 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No