Information card for entry 1553956

Structure parameters

• Formula: C53 H49 Cl2 N3 O3
• Calculated formula: C53 H49 Cl2 N3 O3
• SMILES: ClCCl.[O-]C(c1n(c2c(cc(cc2C)C)C)cc[n+]1c1c(cc(cc1C)C)C)=C1C(=O)[C@H](NC(=O)c2ccccc2)[C@@H](c2ccccc2)[C@@H]1c1ccc(c2ccccc2)cc1.ClCCl.[O-]C(c1n(c2c(cc(cc2C)C)C)cc[n+]1c1c(cc(cc1C)C)C)=C1C(=O)[C@@H](NC(=O)c2ccccc2)[C@H](c2ccccc2)[C@H]1c1ccc(c2ccccc2)cc1
• Title of publication: An uncommon multicomponent reaction involving nucleophilic heterocyclic carbenes: facile synthesis of fully substituted cyclopentanones
• Authors of publication: Krishnan, Jagadeesh; Jose, Anu; Sasidhar, B. S.; Suresh, E.; Menon, Rajeev S.; Nair, Vijay
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 1202
• a: 11.566 ± 0.001 Å
• b: 31.513 ± 0.003 Å
• c: 12.0437 ± 0.001 Å
• α: 90°
• β: 92.279 ± 0.002°
• γ: 90°
• Cell volume: 4386.2 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1575
• Residual factor for significantly intense reflections: 0.1192
• Weighted residual factors for significantly intense reflections: 0.199
• Weighted residual factors for all reflections included in the refinement: 0.2111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.286
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No