Information card for entry 2212373

Structure parameters

• Chemical name: 9,10,11,12-Tetrachloro-12b-hydroxy-12c-phenyl-1,2,3,3a,5,6,12b,12c-octahydro-8H-cyclopenta[6,7][1,4]oxazepino[5,4-a]isoindol-8-one
• Formula: C21 H17 Cl4 N O3
• Calculated formula: C21 H17 Cl4 N O3
• SMILES: Clc1c2[C@@]3(O)N(C(=O)c2c(Cl)c(Cl)c1Cl)CCO[C@@H]1CCC[C@]31c1ccccc1.Clc1c2[C@]3(O)N(C(=O)c2c(Cl)c(Cl)c1Cl)CCO[C@H]1CCC[C@@]31c1ccccc1
• Title of publication: 9,10,11,12-Tetrachloro-12b-hydroxy-12c-phenyl-1,2,3,3a,5,6,12b,12c-octahydro-8<i>H</i>-cyclopenta[6,7][1,4]oxazepino[5,4-<i>a</i>]isoindol-8-one
• Authors of publication: Hoong-Kun Fun; Yong-Miao Shen; Jian-Hua Xu; Suchada Chantrapromma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o495 - o497
• a: 9.0183 ± 0.0004 Å
• b: 12.5563 ± 0.0005 Å
• c: 18.3224 ± 0.0007 Å
• α: 75.391 ± 0.002°
• β: 88.559 ± 0.002°
• γ: 88.083 ± 0.002°
• Cell volume: 2006.26 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.2138
• Weighted residual factors for all reflections included in the refinement: 0.2227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes