Information card for entry 1542836

Structure parameters

• Formula: C22 H24 O8
• Calculated formula: C22 H24 O8
• SMILES: O(c1cc([C@H]2[C@H](C(=O)O)[C@H](c3cc(OC)c(OC)cc3)[C@H]2C(=O)O)ccc1OC)C
• Title of publication: Crystal chemistry and photomechanical behavior of 3,4-dimethoxycinnamic acid: correlation between maximum yield in the solid-state topochemical reaction and cooperative molecular motion
• Authors of publication: Mishra, Manish Kumar; Mukherjee, Arijit; Ramamurty, Upadrasta; Desiraju, Gautam R.
• Journal of publication: IUCrJ
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 653 - 660
• a: 5.54 ± 0.004 Å
• b: 8.259 ± 0.005 Å
• c: 11.281 ± 0.009 Å
• α: 83.61 ± 0.02°
• β: 83.275 ± 0.017°
• γ: 74.48 ± 0.02°
• Cell volume: 492.2 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0447
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No