Information card for entry 7222033

Structure parameters

• Formula: C30 H37 N O3
• Calculated formula: C30 H37 N O3
• SMILES: [NH3+]Cc1ccccc1.O=C(c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1ccc(cc1)C(=O)[O-]
• Title of publication: Structural transformations in crystals induced by radiation and pressure. Part 2. The path of a photochemical intramolecular reaction in crystals at different pressures
• Authors of publication: Konieczny, K.; Bąkowicz, J.; Turowska-Tyrk, I.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 40
• Pages of publication: 7693
• a: 5.8708 ± 0.001 Å
• b: 8.2465 ± 0.0009 Å
• c: 25.906 ± 0.009 Å
• α: 90.242 ± 0.018°
• β: 83.83 ± 0.03°
• γ: 75.925 ± 0.012°
• Cell volume: 1208.9 ± 0.5 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Cell measurement pressure: 900000 kPa
• Ambient diffracton pressure: 900000 kPa
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2353
• Residual factor for significantly intense reflections: 0.1118
• Weighted residual factors for significantly intense reflections: 0.2701
• Weighted residual factors for all reflections included in the refinement: 0.3629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No