Information card for entry 2239093

Structure parameters

• Chemical name: 10-(4-Chlorophenyl)-14a-hydroxy-12-methyl-8,9,9a,10,12,13,14,14a-octahydro-5<i>H</i>-10a,14-methanoindeno[2',1':4,5]azepino[3,4-<i>b</i>]pyrrolizine-5,15(7<i>H</i>,11<i>H</i>)-dione
• Formula: C26 H25 Cl N2 O3
• Calculated formula: C26 H25 Cl 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)Cl.CN1C[C@@H]2C(=O)[C@@]3(C1)[C@@H]([C@H]1CCCN1[C@]13[C@@]2(c2c(C1=O)cccc2)O)c1ccc(cc1)Cl
• Title of publication: 10-(4-Chlorophenyl)-14a-hydroxy-12-methyl-8,9,9a,10,12,13,14,14a-octahydro-5<i>H</i>-10a,14-methanoindeno[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: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o97 - o98
• a: 13.5839 ± 0.0004 Å
• b: 11.3764 ± 0.0004 Å
• c: 28.5382 ± 0.0009 Å
• α: 90°
• β: 95.12 ± 0.002°
• γ: 90°
• Cell volume: 4392.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.077
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes