Information card for entry 2206882

Structure parameters

• Chemical name: 1'-nitro-2'-phenyl-2',3',4',5',6',7'-hexahydro-1H-indole- 3-spiro-3'-1'H-pyrrolizin-2(3H)-one
• Formula: C20 H19 N3 O3
• Calculated formula: C20 H19 N3 O3
• SMILES: O=C1Nc2c([C@]31N1[C@@H]([C@H](N(=O)=O)[C@H]3c3ccccc3)CCC1)cccc2.O=C1Nc2c([C@@]31N1[C@H]([C@@H](N(=O)=O)[C@@H]3c3ccccc3)CCC1)cccc2
• Title of publication: Hydrogen bonding in 1'-nitro-2'-phenyl-2',3',4',5',6',7'-hexahydro-1<i>H</i>-indole-3-spiro-3'-1'H-pyrrolizidin-2(3<i>H</i>)-one: molecular chains built from alternating R_{2}^{2}(18) and R_{2}^{2}(8) rings
• Authors of publication: G. Usha; S. Selvanayagam; D. Velmurugan; K. Ravikumar; M. Poornachandran
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3312 - o3314
• a: 23.8981 ± 0.0015 Å
• b: 7.5886 ± 0.0004 Å
• c: 19.137 ± 0.001 Å
• α: 90°
• β: 102.941 ± 0.002°
• γ: 90°
• Cell volume: 3382.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes