Information card for entry 7220042

Structure parameters

• Formula: C25 H24 N2 O5
• Calculated formula: C25 H24 N2 O5
• SMILES: c1ccccc1CN1C(=O)[C@@]2(c3ccccc13)C(=C([C@@H]1CCCN21)C(=O)OC)C(=O)OC.c1ccccc1CN1C(=O)[C@]2(c3ccccc13)C(=C([C@H]1CCCN21)C(=O)OC)C(=O)OC
• Title of publication: Unprecedented formation of spiro[indoline-3,7'-pyrrolo[1,2-a]azepine] via multicomponent reaction of L-proline, isatin and But-2-ynedioate
• Authors of publication: Yang, Fan; Sun, Jing; Gao, Hong; Yan, Chao Guo
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 23.824 ± 0.003 Å
• b: 10.3816 ± 0.0012 Å
• c: 17.6818 ± 0.0019 Å
• α: 90°
• β: 99.662 ± 0.004°
• γ: 90°
• Cell volume: 4311.2 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0712
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No