Information card for entry 2205780

Structure parameters

• Common name: 4-chloro-3-nitrocoumarin
• Chemical name: 4-chloro-3-nitro-2H- chromen-2-one
• Formula: C9 H4 Cl N O4
• Calculated formula: C9 H4 Cl N O4
• SMILES: Clc1c(N(=O)=O)c(=O)oc2c1cccc2
• Title of publication: 4-Chloro-3-nitrocoumarin: an unusual non-bonding C—Cl···O=C interaction
• Authors of publication: Fujii, Isao; Mano, Yoshihiro; Hirayama, Noriaki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1456 - o1458
• a: 8.511 ± 0.0004 Å
• b: 13.526 ± 0.001 Å
• c: 8.6612 ± 0.0005 Å
• α: 90°
• β: 114.119 ± 0.005°
• γ: 90°
• Cell volume: 910.03 ± 0.1 ų
• Cell temperature: 297.2 K
• Ambient diffraction temperature: 24 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: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes