Information card for entry 2010188

Structure parameters

• Chemical name: 3'-(2,6-Dichlorophenyl)spiroo[bicyclo[2.2.1]heptane-2,5'(4'H)-isoxazole- 3-one
• Formula: C15 H13 Cl2 N O2
• Calculated formula: C15 H13 Cl2 N O2
• SMILES: O=C1[C@H]2CC[C@@H]([C@@]31ON=C(C3)c1c(Cl)cccc1Cl)C2.O=C1[C@@H]2CC[C@H]([C@]31ON=C(C3)c1c(Cl)cccc1Cl)C2
• Title of publication: 3'-(2,6-Dichlorophenyl)bicyclo[2.2.1]heptane-2-spiro-5'(4'<i>H</i>)-isoxazole-3-one
• Authors of publication: Mackay, M. F.; Savage, G. P.; Simpson, G.W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 1772 - 1774
• a: 7.261 ± 0.001 Å
• b: 16.913 ± 0.002 Å
• c: 11.574 ± 0.001 Å
• α: 90°
• β: 94.85 ± 0.01°
• γ: 90°
• Cell volume: 1416.3 ± 0.3 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 1 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 significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.066
• Goodness-of-fit parameter for significantly intense reflections: 1.55
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CopperKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No