Information card for entry 7122464

Structure parameters

• Formula: C34.08 H23.17 Cl3.17 O5
• Calculated formula: C33.25 H21.5 Cl1.5 O5
• Title of publication: 3-Homoacyl coumarin: an all carbon 1,3-dipole for enantioselective concerted (3+2) cycloaddition.
• Authors of publication: Chen, Yi-Ru; Ganapuram, Madhusudhan Reddy; Hsieh, Kai-Hong; Chen, Kai-Han; Karanam, Praneeth; Vagh, Sandip Sambhaji; Liou, Yan-Cheng; Lin, Wenwei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 90
• Pages of publication: 12702 - 12705
• a: 13.2268 ± 0.0008 Å
• b: 6.9147 ± 0.0004 Å
• c: 33.035 ± 0.002 Å
• α: 90°
• β: 99.015 ± 0.003°
• γ: 90°
• Cell volume: 2984 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.2069
• Weighted residual factors for all reflections included in the refinement: 0.2294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No