Information card for entry 1553944

Structure parameters

• Formula: C34 H29 Cl2 N O3
• Calculated formula: C34 H29 Cl2 N O3
• SMILES: c1(c(cccc1OC)OC)c1c(cccc1)n1c(cc2CC(=O)C(c12)c1ccccc1)c1ccccc1.ClCCl
• Title of publication: A diversity-oriented synthesis of cyclopenta[b]pyrroles and related compounds through a calcium(ii)/copper(ii) catalytic sequence
• Authors of publication: Marin, L.; Guillot, R.; Gandon, V.; Schulz, E.; Lebœuf, D.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 640
• a: 14.1223 ± 0.0005 Å
• b: 10.4359 ± 0.0003 Å
• c: 19.4476 ± 0.0006 Å
• α: 90°
• β: 97.282 ± 0.002°
• γ: 90°
• Cell volume: 2843.05 ± 0.16 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.1094
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No