Information card for entry 2238679

Structure parameters

• Chemical name: 14a-Hydroxy-12-methyl-10-(4-methylphenyl)-8,9,9a,10,12,13,14,14a-octahydro-10a,14-methano-5<i>H</i>-indeno[2',1':4,5]azepino[3,4-<i>b</i>]pyrrolizine-5,15(7<i>H</i>,11<i>H</i>)-dione
• Formula: C27 H28 N2 O3
• Calculated formula: C27 H28 N2 O3
• SMILES: CN1C[C@H]2C(=O)[C@]3(C1)[C@H]([C@@H]1CCCN1[C@@]13[C@]2(c2c(C1=O)cccc2)O)c1ccc(cc1)C.CN1C[C@@H]2C(=O)[C@@]3(C1)[C@@H]([C@H]1CCCN1[C@]13[C@@]2(c2c(C1=O)cccc2)O)c1ccc(cc1)C
• Title of publication: 14a-Hydroxy-12-methyl-10-(4-methylphenyl)-8,9,9a,10,12,13,14,14a-octahydro-10a,14-methano-5<i>H</i>-indeno[2',1':4,5]azepino[3,4-<i>b</i>]pyrrolizine-5,15(7<i>H</i>,11<i>H</i>)-dione
• Authors of publication: Nagalakshmi, R. A.; Suresh, J.; Malathi, K.; Kumar, R. Ranjith; Lakshman, P. L. Nilantha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1581
• a: 16.8684 ± 0.0006 Å
• b: 8.3754 ± 0.0003 Å
• c: 15.993 ± 0.0006 Å
• α: 90°
• β: 96.658 ± 0.001°
• γ: 90°
• Cell volume: 2244.25 ± 0.14 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: 0.0847
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No