Information card for entry 7217169

Structure parameters

• Chemical name: (1'S,2'S,3S,7a'S)-1'-(4-nitrophenyl)-2'-(4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)-1',2',5',6',7',7a'-hexahydrospiro[indoline-3,3'-pyrrolizin]-2-one
• Formula: C34 H27 N5 O4
• Calculated formula: C34 H27 N5 O4
• SMILES: c1(=O)c2ccccc2nc([C@@H]2[C@@H](c3ccc(cc3)N(=O)=O)[C@@H]3CCCN3[C@@]32c2ccccc2NC3=O)n1c1ccccc1.c1(=O)c2ccccc2nc([C@H]2[C@H](c3ccc(cc3)N(=O)=O)[C@H]3CCCN3[C@]32c2ccccc2NC3=O)n1c1ccccc1
• Title of publication: Regio- and stereoselective synthesis of novel spiropyrrolidines through 1,3-dipolar cycloaddition reactions of azomethine ylides and 2-styrylquinazolin-4(3H)-ones
• Authors of publication: Maurya, Ram Awatar; Nayak, Ranjita; Reddy, Narsihma; Kapure, Jeevak; Nanubolu, Jagadeesh Babu; Singarapu, Kiran Kumar; Ajitha, M.; Kamal, Ahmed
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 15.9316 ± 0.0013 Å
• b: 11.8821 ± 0.001 Å
• c: 15.2579 ± 0.0012 Å
• α: 90°
• β: 103.574 ± 0.001°
• γ: 90°
• Cell volume: 2807.7 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No