Information card for entry 2205830

Structure parameters

• Chemical name: Methyl 4,6-dichlorochroman-2-carboxylate
• Formula: C11 H10 Cl2 O3
• Calculated formula: C11 H10 Cl2 O3
• SMILES: Cl[C@H]1c2cc(Cl)ccc2O[C@H](C(=O)OC)C1.Cl[C@@H]1c2cc(Cl)ccc2O[C@@H](C(=O)OC)C1
• Title of publication: Methyl 4,6-dichlorochroman-2-carboxylate
• Authors of publication: Wei Huang; Zhongzhen Zhou; Peiliang Zhao; Qiong Chen; Deyou Teng; Guangfu Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1273 - o1275
• a: 19.7026 ± 0.0015 Å
• b: 11.2427 ± 0.0008 Å
• c: 12.2043 ± 0.0009 Å
• α: 90°
• β: 124.45 ± 0.001°
• γ: 90°
• Cell volume: 2229.3 ± 0.3 ų
• Cell temperature: 283 ± 2 K
• Ambient diffraction temperature: 283 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes