Information card for entry 2021040

Structure parameters

• Common name: 5-Chloroisatoic anhydride
• Chemical name: 6-Chloro-2,4-dihydro-1<i>H</i>-3,1-benzoxazine-2,4-dione
• Formula: C8 H4 Cl N O3
• Calculated formula: C8 H4 Cl N O3
• SMILES: Clc1cc2C(=O)OC(=O)Nc2cc1
• Title of publication: The role of different nonspecific interactions and halogen contacts in the crystal structure organization of 5-chloroisatoic anhydride
• Authors of publication: Pogoda, Dorota; Matera-Witkiewicz, Agnieszka; Listowski, Marcin; Janczak, Jan; Videnova-Adrabinska, Veneta
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• a: 24.3852 ± 0.0012 Å
• b: 6.0502 ± 0.0004 Å
• c: 5.1 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 752.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes