Information card for entry 8105133

Structure parameters

• Chemical name: 7-(2-{4-[(4-bromophenyl)methyl]piperazin-1-yl}ethoxy)-2H-chromen-2-one
• Formula: C22 H23 Br N2 O3
• Calculated formula: C22 H23 Br N2 O3
• SMILES: Brc1ccc(CN2CCN(CCOc3ccc4ccc(=O)oc4c3)CC2)cc1
• Title of publication: Crystal structure of 7-(2-{4-[(4-bromophenyl)methyl]piperazin-1-yl}ethoxy)-2H-chromen-2-one, C22H23BrN2O3
• Authors of publication: Joubert, Jacques; Foka, Germaine B.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 2
• Pages of publication: 437 - 439
• a: 5.9023 ± 0.0009 Å
• b: 14.554 ± 0.002 Å
• c: 22.801 ± 0.004 Å
• α: 90°
• β: 90.801 ± 0.002°
• γ: 90°
• Cell volume: 1958.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0484
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No