Information card for entry 2019076

Structure parameters

• Chemical name: 3a-Phenyl-2,3,3a,4-tetrahydro-1<i>H</i>-benzo[<i>d</i>]pyrrolo[1,2-<i>a</i>]\ imidazol-1-one
• Formula: C16 H14 N2 O
• Calculated formula: C16 H14 N2 O
• SMILES: N1C2(N(C(=O)CC2)c2c1cccc2)c1ccccc1
• Title of publication: 3a-Phenyl-2,3,3a,4-tetrahydro-1<i>H</i>-benzo[<i>d</i>]pyrrolo[1,2-<i>a</i>]imidazol-1-one, a potential plant-growth regulator
• Authors of publication: Grinev, Vyacheslav S.; Egorova, Alevtina Yu.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: 880 - 883
• a: 7.2966 ± 0.0009 Å
• b: 9.1081 ± 0.0011 Å
• c: 10.3723 ± 0.0012 Å
• α: 66.803 ± 0.001°
• β: 88.947 ± 0.002°
• γ: 82.509 ± 0.002°
• Cell volume: 627.78 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes