Information card for entry 8105413

Structure parameters

• Formula: C38 H37 N5 O2
• Calculated formula: C38 H37 N5 O2
• SMILES: O=C1N(CC/N=C/c2nc3ccccc3cc2)C2(c3c1cccc3)c1cc(c(NCC)cc1Oc1cc(NCC)c(cc21)C)C
• Title of publication: Crystal structure of (E)-3′,6′-bis(ethylamino)-2′,7′-dimethyl-2-(2-((quinolin-2-ylmethylene)amino)ethyl)spiro[isoindoline-1,9′-xanthen]-3-one, C38H37N5O2
• Authors of publication: Chu, Yi-Xin; Li, Kai-Hao; Yang, Han-Huan; Yuan, Juan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 5
• Pages of publication: 1175 - 1177
• a: 13.3575 ± 0.0002 Å
• b: 16.6645 ± 0.0003 Å
• c: 13.7678 ± 0.0002 Å
• α: 90°
• β: 96.489 ± 0.0014°
• γ: 90°
• Cell volume: 3045.02 ± 0.08 ų
• Cell temperature: 116.2 ± 0.4 K
• Ambient diffraction temperature: 116.2 ± 0.4 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No