Information card for entry 7200568

Structure parameters

• Formula: C12 H10 Br N O4
• Calculated formula: C12 H10 Br N O4
• SMILES: Brc1cc2cc(c(=O)oc2cc1)C(=O)NCCO
• 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: 8.2813 ± 0.0007 Å
• b: 25.012 ± 0.002 Å
• c: 5.5283 ± 0.0005 Å
• α: 90°
• β: 94.459 ± 0.002°
• γ: 90°
• Cell volume: 1141.62 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No