Information card for entry 8105571

Structure parameters

• Formula: C32 H31 N5 O2
• Calculated formula: C32 H31 N5 O2
• SMILES: O1c2c(C3(N(/N=C/c4ncccc4)C(=O)c4c3cccc4)c3cc(c(NCC)cc13)C)cc(c(NCC)c2)C
• Title of publication: Crystal structure of (E)-3′,6′-bis(ethylamino)-2′,7′-dimethyl-2-((pyridin-2-ylmethylene)amino)spiro[isoindoline-1,9′-xanthen]-3-one, C32H31N5O2
• Authors of publication: Yuan, Juan; Cheng, Di
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 234
• Journal issue: 1
• Pages of publication: 149 - 151
• a: 9.9226 ± 0.0004 Å
• b: 11.1446 ± 0.0007 Å
• c: 12.6719 ± 0.0006 Å
• α: 90.693 ± 0.004°
• β: 109.858 ± 0.004°
• γ: 95.382 ± 0.004°
• Cell volume: 1310.72 ± 0.12 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No