Information card for entry 1504915

Structure parameters

• Formula: C29 H24 O5
• Calculated formula: C29 H24 O5
• SMILES: o1c2ccccc2c2OC3(CC(c2c1=O)(C)C)c1ccc(OC)cc1OC(=C3)c1ccccc1
• Title of publication: Synthesis and characterization of coumarin-based spiropyran photochromic colorants.
• Authors of publication: Chen, Jhih-Rong; Wong, Jen-Bing; Kuo, Pei-Yu; Yang, Ding-Yah
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 21
• Pages of publication: 4823 - 4826
• a: 8.5635 ± 0.0009 Å
• b: 11.0551 ± 0.0012 Å
• c: 12.4256 ± 0.0013 Å
• α: 93.957 ± 0.002°
• β: 107.416 ± 0.002°
• γ: 92.021 ± 0.002°
• Cell volume: 1117.8 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.323
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No