Information card for entry 8107199

Structure parameters

• Formula: C22 H15 Br N2 O6
• Calculated formula: C22 H15 Br N2 O6
• SMILES: Brc1cc(C2c3c(OC42C(=O)N(C(=O)N(C4=O)C)C)c2c(oc3=O)cccc2)ccc1
• Title of publication: Crystal structure of 3-(3-bromophenyl)-1′,3′-dimethyl-2′H,3H,4H-spiro[furo[3, 2-c]chromene-2,5′-pyrimidine]-2′,4,4′,6′(1′H,3′H) tetraone, C22H15BrN2O6
• Authors of publication: Jiang, Dong-Li; Fan, Lian-Lian; Yin, Peng; Liang, Di; Li, Rui
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 4
• Pages of publication: 723 - 724
• a: 5.176 ± 0.0005 Å
• b: 17.5652 ± 0.0019 Å
• c: 21.734 ± 0.002 Å
• α: 90°
• β: 94.69 ± 0.003°
• γ: 90°
• Cell volume: 1969.4 ± 0.3 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.1221
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No