Information card for entry 4025899

Structure parameters

• Formula: C33 H29 Cl2 N O4
• Calculated formula: C33 H29 Cl2 N O4
• SMILES: Clc1ccc(C2C3=C(Oc4n(c5c(c(=O)c24)cc(Cl)cc5)c2ccccc2)CC(CC3=O)(C)C)cc1.O=C(C)C
• Title of publication: Reactivity of Functionalized N,S-Ketene Acetal: Regioselective Construction of Tetrahydrobenzo[b]pyran and Chromeno[2,3-b]quinoline Derivatives
• Authors of publication: Ming Li; Yan-Li Hou; Li-Rong Wen; Fu-Meng Gong
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8522 - 8532
• a: 11.6971 ± 0.0013 Å
• b: 14.5521 ± 0.0015 Å
• c: 17.317 ± 0.002 Å
• α: 90°
• β: 95.522 ± 0.002°
• γ: 90°
• Cell volume: 2934 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1718
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No