Information card for entry 2242129

Structure parameters

• Chemical name: (1<i>S</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: 11.0772 ± 0.0006 Å
• b: 13.0582 ± 0.0008 Å
• c: 13.8966 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2010.1 ± 0.2 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: 0.0299
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes