Information card for entry 2016697

Structure parameters

• Common name: 1',3',3'-trimethyl-1',3'-dihydrospiropyran-6-carbaldehyde
• Chemical name: 1',3',3'-trimethylspiro[2'H-1-benzopyran-2,2'-indoline]-6-carbaldehyde
• Formula: C20 H19 N O2
• Calculated formula: C20 H19 N O2
• SMILES: O=Cc1cc2c(OC3(N(c4c(C3(C)C)cccc4)C)C=C2)cc1
• Title of publication: Conformational dimorphism of the spiropyran 1',3',3'-trimethylspiro[2<i>H</i>-1-benzopyran-2,2'-indoline]-6-carbaldehyde)
• Authors of publication: Zouev, I.; Kaftory, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o372 - o375
• a: 21.447 ± 0.004 Å
• b: 11.226 ± 0.002 Å
• c: 28.221 ± 0.006 Å
• α: 90°
• β: 103.57 ± 0.02°
• γ: 90°
• Cell volume: 6605 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1353
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes