Information card for entry 7059344

Structure parameters

• Formula: C27 H23 Cl N2 O4
• Calculated formula: C27 H23 Cl N2 O4
• SMILES: c12ccc(cc1C1C(=C(c3ccc(C)cc3)O2)N/C(C=1C(=O)OC)=C(/C#N)C(=O)C(C)(C)C)Cl
• Title of publication: Selective construction of functionalized chromeno[3,4-b]pyrroles and benzo[c]chromenes via a K3PO4 promoted three-component reaction
• Authors of publication: Jiang, Wang; Sun, Jing; Yan, Chao-Guo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 15
• Pages of publication: 5720 - 5724
• a: 7.4088 ± 0.0003 Å
• b: 11.118 ± 0.0005 Å
• c: 28.8723 ± 0.0013 Å
• α: 90°
• β: 90.7604 ± 0.0014°
• γ: 90°
• Cell volume: 2378.03 ± 0.18 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0682
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No