Information card for entry 2237968

Structure parameters

• Chemical name: Methyl 9-(4-methoxyphenyl)-19-methyl-3,12-diazapentacyclo[10.7.0.0^2,10^.0^3,8^.0^13,18^]nonadeca-1(19),13(18),14,16-tetraene-10-carboxylate
• Formula: C27 H30 N2 O3
• Calculated formula: C27 H30 N2 O3
• SMILES: COC(=O)[C@@]12Cn3c([C@H]2N2[C@@H]([C@H]1c1ccc(cc1)OC)CCCC2)c(c1c3cccc1)C.COC(=O)[C@]12Cn3c([C@@H]2N2[C@H]([C@@H]1c1ccc(cc1)OC)CCCC2)c(c1c3cccc1)C
• Title of publication: Methyl 9-(4-methoxyphenyl)-19-methyl-3,12-diazapentacyclo[10.7.0.0^2,10^.0^3,8^.0^13,18^]nonadeca-1(19),13(18),14,16-tetraene-10-carboxylate
• Authors of publication: Selvanayagam, S.; Sridhar, B.; Kathiravan, S.; Raghunathan, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o776
• a: 22.672 ± 0.003 Å
• b: 8.8049 ± 0.0011 Å
• c: 24.431 ± 0.003 Å
• α: 90°
• β: 110.487 ± 0.002°
• γ: 90°
• Cell volume: 4568.6 ± 1 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• 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: 0.127
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes