Information card for entry 7200565

Structure parameters

• Common name: N-(2-hydroxyethyl)-6-nitro-2-oxo-2H-chromene-3-carboxamide hydrate
• Chemical name: N-(2-hydroxyethyl)-6-nitro-2-oxo-2H-chromene-3-carboxamide hydrate
• Formula: C12 H12 N2 O7
• Calculated formula: C12 H12 N2 O7
• SMILES: o1c(=O)c(cc2cc(N(=O)=O)ccc12)C(=O)NCCO.O
• Title of publication: Competition between OH⋯O and multiple halogen–dipole interactions on the formation of intramolecular three-centred hydrogen bond in 3-acyl coumarins
• Authors of publication: Santos-Contreras, Rocío J.; Martínez-Martínez, Francisco J.; Mancilla-Margalli, N. Alejandra; Peraza-Campos, Ana L.; Morín-Sánchez, Luis M.; García-Báez, Efrén V.; Padilla-Martínez, Itzia I.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1451
• a: 5.0399 ± 0.0013 Å
• b: 8.901 ± 0.002 Å
• c: 14.031 ± 0.004 Å
• α: 94.044 ± 0.004°
• β: 91.533 ± 0.004°
• γ: 90.092 ± 0.004°
• Cell volume: 627.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No