Information card for entry 2242130

Structure parameters

• Chemical name: (1<i>R</i>)-6'-Bromo-3'-diethylamino-3<i>H</i>-spiro[2-benzofuran-1,9'-xanthen]-3-one
• Formula: C24 H20 Br N O3
• Calculated formula: C24 H20 Br N O3
• SMILES: Brc1cc2Oc3c([C@@]4(OC(=O)c5c4cccc5)c2cc1)ccc(N(CC)CC)c3
• Title of publication: Synthesis, resolution and crystal structures of two enantiomeric rhodamine derivatives
• Authors of publication: Stephenson, Clifton J.; Mague, Joel T.; Kamm, Nathaniel; Aleman, Nathalie; Rich, Dayla; Dang, Quynh-Nhu; Nguyen, Ha Van
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 327 - 333
• a: 8.1529 ± 0.0013 Å
• b: 18.185 ± 0.003 Å
• c: 26.86 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3982.3 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes