Information card for entry 7150778

Structure parameters

• Common name: (E)-ethyl 2'-(1-methoxy-1-oxopropan-2-ylidene)-1,3-bis(4- methylbenzyl)-1'-phenyl-1,1',2',3-tetrahydrospiro(benzo(d)imidazole- 2,3'-pyrrole)-4'-carboxylate
• Formula: C39 H39 N3 O4
• Calculated formula: C39 H39 N3 O4
• SMILES: O=C(OC)C(=C1\N(C=C(C21N(c1ccccc1N2Cc1ccc(cc1)C)Cc1ccc(cc1)C)C(=O)OCC)c1ccccc1)\C
• 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: 9.9376 ± 0.001 Å
• b: 13.3618 ± 0.0014 Å
• c: 14.33 ± 0.0016 Å
• α: 68.67 ± 0.008°
• β: 73.901 ± 0.009°
• γ: 72.586 ± 0.008°
• Cell volume: 1660.6 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.2208
• Weighted residual factors for all reflections included in the refinement: 0.2439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No