Information card for entry 2234929

Structure parameters

• Chemical name: 1-Methyl-3-(2-methylphenyl)-3a-nitro-1,2,3,3a,4,9b- hexahydrochromeno[4,3-<i>b</i>]pyrrole
• Formula: C19 H20 N2 O3
• Calculated formula: C19 H20 N2 O3
• SMILES: c1(ccccc1[C@@H]1CN([C@H]2[C@@]1(COc1c2cccc1)N(=O)=O)C)C.c1(ccccc1[C@H]1CN([C@@H]2[C@]1(COc1c2cccc1)N(=O)=O)C)C
• Title of publication: 1-Methyl-3-(2-methylphenyl)-3a-nitro-1,2,3,3a,4,9b-hexahydrochromeno[4,3-<i>b</i>]pyrrole
• Authors of publication: Sundaramoorthy, S.; Sivakumar, N.; Bakthadoss, M.; Velmurugan, D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1735
• a: 17.8782 ± 0.0013 Å
• b: 8.0447 ± 0.0006 Å
• c: 23.466 ± 0.0017 Å
• α: 90°
• β: 97.605 ± 0.002°
• γ: 90°
• Cell volume: 3345.3 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes