Information card for entry 7220044

Structure parameters

• Formula: C24 H21 Cl N2 O5 S
• Calculated formula: C24 H21 Cl N2 O5 S
• SMILES: c1ccccc1CN1c2ccc(cc2[C@]2(C1=O)N1CSC[C@@H]1C(=C2C(=O)OC)C(=O)OC)Cl.c1ccccc1CN1c2ccc(cc2[C@@]2(C1=O)N1CSC[C@H]1C(=C2C(=O)OC)C(=O)OC)Cl
• 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: 9.4108 ± 0.001 Å
• b: 10.1366 ± 0.0012 Å
• c: 13.4852 ± 0.0014 Å
• α: 70.823 ± 0.003°
• β: 77.865 ± 0.003°
• γ: 73.128 ± 0.003°
• Cell volume: 1153.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No