Information card for entry 2239882

Structure parameters

• Chemical name: Methyl 6-methoxy-11-(4-methoxyphenyl)-16-methyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0^2,7^.0^13,17^]heptadeca-2(7),3,5,13(17),15-pentaene-10-carboxylate
• Formula: C30 H28 N2 O6
• Calculated formula: C30 H28 N2 O6
• SMILES: c12c(C)nn(c1O[C@H]([C@]1(COc3c(cccc3[C@@H]21)OC)C(=O)OC)c1ccc(cc1)OC)c1ccccc1.c12c(C)nn(c1O[C@@H]([C@@]1(COc3c(cccc3[C@H]21)OC)C(=O)OC)c1ccc(cc1)OC)c1ccccc1
• Title of publication: Crystal structure of methyl 6-methoxy-11-(4-methoxyphenyl)-16-methyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0^2,7^.0^13,17^]heptadeca-2(7),3,5,13(17),15-pentaene-10-carboxylate
• Authors of publication: Vinayagam, V.; Bakthadoss, M.; Murugavel, S.; Manikandan, N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: 127 - 129
• a: 12.9549 ± 0.0005 Å
• b: 14.528 ± 0.0005 Å
• c: 13.8522 ± 0.0004 Å
• α: 90°
• β: 100.433 ± 0.002°
• γ: 90°
• Cell volume: 2564 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes