Information card for entry 7228227

Structure parameters

• Formula: C26 H37 N O3
• Calculated formula: C26 H37 N O3
• SMILES: [NH3+]CCC.O=C(c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1ccc(C(=O)[O-])cc1
• Title of publication: The reasons for the photochemical behaviour of propylamine 4-(2,4,6-triisopropylbenzoyl)benzoate during the Norrish-Yang reaction
• Authors of publication: Konieczny, Krzysztof; Bakowicz, Julia; Galica, Tomasz; Siedlecka, Renata; Turowska-Tyrk, Ilona
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 23.695 ± 0.008 Å
• b: 6 ± 0.009 Å
• c: 16.575 ± 0.003 Å
• α: 90°
• β: 95.5 ± 0.02°
• γ: 90°
• Cell volume: 2346 ± 4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Cell measurement pressure: 1000000 kPa
• Ambient diffracton pressure: 1000000 kPa
• 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: 0.2913
• Residual factor for significantly intense reflections: 0.1252
• Weighted residual factors for significantly intense reflections: 0.3171
• Weighted residual factors for all reflections included in the refinement: 0.4152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No