Information card for entry 7155526

Structure parameters

• Chemical name: (4S)-4-(4-chlorobenzoyl)-2-methylhexahydropyrrolo[3,4-a]pyrrolizine-1,3(2H,4H)-dione
• Formula: C17 H17 Cl N2 O3
• Calculated formula: C17 H17 Cl N2 O3
• SMILES: c1(ccc(cc1)C(=O)[C@@H]1[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CCCN12)Cl.c1(ccc(cc1)C(=O)[C@H]1[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H]2CCCN12)Cl
• Title of publication: Phenacyl azides as efficient intermediates: one-pot synthesis of pyrrolidines and imidazoles.
• Authors of publication: Reddy, Chada Narsimha; Sathish, Manda; Adhikary, Susanta; Nanubolu, Jagadeesh Babu; Alarifi, Abdullah; Maurya, Ram Awatar; Kamal, Ahmed
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 13
• Pages of publication: 2730 - 2733
• a: 12.4653 ± 0.0016 Å
• b: 8.3351 ± 0.0011 Å
• c: 16.192 ± 0.002 Å
• α: 90°
• β: 110.902 ± 0.002°
• γ: 90°
• Cell volume: 1571.6 ± 0.3 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: 0.0558
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No