Information card for entry 1508796

Structure parameters

• Formula: C18 H17 N O5
• Calculated formula: C18 H17 N O5
• SMILES: Oc1c(O)cc(cc1)CCNC(=O)/C=C/c1ccc2OCOc2c1
• Title of publication: Photodimerization ofN-[(E)-3,4-Methylenedioxycinnamoyl]dopamine in the Solid State
• Authors of publication: Ito, Yoshikatsu; Horie, Souta; Shindo, Yasuhiro
• Journal of publication: Organic Letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 22
• Pages of publication: 5812
• a: 12.402 ± 0.0005 Å
• b: 8.869 ± 0.0003 Å
• c: 14.271 ± 0.0005 Å
• α: 90°
• β: 98.761 ± 0.002°
• γ: 90°
• Cell volume: 1551.4 ± 0.1 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No