Information card for entry 2103822

Structure parameters

• Formula: C38 H40 Cl2 N2 O6
• Calculated formula: C38 H40 Cl2 N2 O6
• SMILES: COc1cc(CCNC(=O)[C@@H]2[C@H](c3ccc(cc3)Cl)[C@H]([C@H]2c2ccc(cc2)Cl)C(=O)NCCc2ccc(c(c2)OC)OC)ccc1OC
• Title of publication: Single-crystal-to-single-crystal photodimerization of 4-chlorocinnamoyl-<i>O</i>,<i>O</i>'-dimethyldopamine
• Authors of publication: Ohba, Shigeru; Ito, Yoshikatsu
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: 149 - 155
• a: 20.835 ± 0.003 Å
• b: 4.9657 ± 0.001 Å
• c: 33.352 ± 0.003 Å
• α: 90°
• β: 92.166 ± 0.009°
• γ: 90°
• Cell volume: 3448.1 ± 0.9 ų
• Cell temperature: 297 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes