Information card for entry 7158147

Structure parameters

• Formula: C34 H33 N3 O7
• Calculated formula: C34 H33 N3 O7
• SMILES: c12ccccc1c1c([C@H](C(=O)OCC)[C@H](C3([C@@H]1c1ccc(cc1)OC)C(=O)N(C)C(=O)N(C)C3=O)c1ccc(cc1)OC)[nH]2.c12ccccc1c1c([C@@H](C(=O)OCC)[C@@H](C3([C@H]1c1ccc(cc1)OC)C(=O)N(C)C(=O)N(C)C3=O)c1ccc(cc1)OC)[nH]2
• Title of publication: Diastereoselective synthesis of spiro[carbazole-3,5'-pyrimidines] and spiro[carbazole-3,1'-cyclohexanes] <i>via</i> four-component reaction.
• Authors of publication: Zhan, Shao-Cong; Fang, Ren-Jie; Sun, Jing; Yan, Chao-Guo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 28
• Pages of publication: 6322 - 6327
• a: 8.852 ± 0.0007 Å
• b: 18.3198 ± 0.0015 Å
• c: 18.4779 ± 0.0017 Å
• α: 90°
• β: 95.474 ± 0.003°
• γ: 90°
• Cell volume: 2982.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.2193
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No