Information card for entry 7229524

Structure parameters

• Formula: C22 H29 N O4
• Calculated formula: C22 H29 N O4
• SMILES: [n+]1(c(cc(C2=C([O-])CC(CC2=O)(C)C)cc1C)C)Cc1ccccc1.O.O
• Title of publication: The influence of different N-substituted groups on the mechanochromic properties of 1,4-dihydropyridine derivatives with simple structures
• Authors of publication: Zhou, Yibin; Qian, Lebin; Liu, Miaochang; Wu, Ge; Gao, Wenxia; Ding, Jinchang; Huang, Xiaobo; Wu, Huayue
• Journal of publication: RSC Advances
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 81
• Pages of publication: 51444
• a: 19.4307 ± 0.0019 Å
• b: 17.6059 ± 0.0016 Å
• c: 11.8488 ± 0.0012 Å
• α: 90°
• β: 91.348 ± 0.002°
• γ: 90°
• Cell volume: 4052.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1144
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No