Information card for entry 7154814

Structure parameters

• Formula: C20 H19 Br Cl O3
• Calculated formula: C20 H19 Br Cl O3
• SMILES: Brc1c([C@@H]([C@H](c2cc(Cl)ccc2OC)/C=C/C)C(=O)OC)cccc1.Brc1c([C@H]([C@@H](c2cc(Cl)ccc2OC)/C=C/C)C(=O)OC)cccc1
• Title of publication: The Ireland-Claisen rearrangement strategy towards the synthesis of the schizophrenia drug, (+)-asenapine.
• Authors of publication: Anugu, Raghunath Reddy; Mainkar, Prathama S.; Sridhar, Balasubramanian; Chandrasekhar, Srivari
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1332 - 1337
• a: 8.241 ± 0.003 Å
• b: 9.598 ± 0.004 Å
• c: 25.276 ± 0.01 Å
• α: 90°
• β: 99.148 ± 0.006°
• γ: 90°
• Cell volume: 1973.8 ± 1.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.1841
• Residual factor for significantly intense reflections: 0.1232
• Weighted residual factors for significantly intense reflections: 0.3237
• Weighted residual factors for all reflections included in the refinement: 0.3589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No