Information card for entry 2017445

Structure parameters

• Chemical name: 8-formyl-7-hydroxy-3',3'-dimethylspiro[2<i>H</i>-chromene-2,1'(3'<i>H</i>)-2- benzofuran]
• Formula: C19 H16 O4
• Calculated formula: C19 H16 O4
• SMILES: O1C2(C=Cc3ccc(O)c(c13)C=O)OC(c1c2cccc1)(C)C
• Title of publication: A novel chelatofore functionalized spiropyran of the 2-oxaindane series
• Authors of publication: Bulanov, Antony O.; Shcherbakov, Igor N.; Tupolova, Yulia P.; Popov, Leonid D.; Lukov, Vladimir V.; Kogan, Victor A.; Belikov, Pavel A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o618 - o620
• a: 9.147 ± 0.0004 Å
• b: 11.1289 ± 0.0004 Å
• c: 15.2605 ± 0.0006 Å
• α: 90°
• β: 100.231 ± 0.001°
• γ: 90°
• Cell volume: 1528.76 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes