Information card for entry 7155949

Structure parameters

• Formula: C15 H10.25 Cl5.88 D0.88 N O3
• Calculated formula: C15 H10.248 Cl5.876 D0.876 N O3
• Title of publication: A pseudopericyclic [3,5]-sigmatropic rearrangement of a coumarin trichloroacetimidate derivative.
• Authors of publication: Rajale, Trideep; Sharma, Shikha; Unruh, Daniel K.; Stroud, Daniel A.; Birney, David M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 874 - 879
• a: 11.5591 ± 0.0009 Å
• b: 13.2129 ± 0.0011 Å
• c: 12.0726 ± 0.001 Å
• α: 90°
• β: 90.884 ± 0.001°
• γ: 90°
• Cell volume: 1843.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No