Information card for entry 7150782

Structure parameters

• Common name: (R,E)-methyl 6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4- methoxyphenyl)-1,3,4-triphenyl-8-propyl-1,2,4,7-tetraazaspiro(4.4)nona- 2,8-diene-9-carboxylate
• Formula: C39 H38 N4 O5
• Calculated formula: C39 H38 N4 O5
• SMILES: O=C(OC)/C(=C\1N(c2ccc(OC)cc2)C(=C(C21N(N=C(N2c1ccccc1)c1ccccc1)c1ccccc1)C(=O)OC)CCC)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: 9.2415 ± 0.0009 Å
• b: 20.801 ± 0.002 Å
• c: 17.049 ± 0.0016 Å
• α: 90°
• β: 92.631 ± 0.004°
• γ: 90°
• Cell volume: 3273.9 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No