Information card for entry 7117132

Structure parameters

• Formula: C18 H12 Cl N O3
• Calculated formula: C18 H12 Cl N O3
• SMILES: [C@]12(C(=O)Nc3ccccc13)CC(=CC(=O)O2)c1ccc(cc1)Cl
• Title of publication: Cooperative catalysis of N-heterocyclic carbene and Brønsted acid for a highly enantioselective route to unprotected spiro-indoline-pyrans
• Authors of publication: Lin, Youqiang; Yang, Limin; Deng, Yue; Zhong, Guofu
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 39
• Pages of publication: 8330 - 8333
• a: 9.3195 ± 0.0004 Å
• b: 10.8944 ± 0.0005 Å
• c: 14.3609 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1458.07 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No