Information card for entry 7222028

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: 6.0695 ± 0.0004 Å
• b: 8.3911 ± 0.0007 Å
• c: 26.115 ± 0.006 Å
• α: 89.456 ± 0.012°
• β: 84.079 ± 0.012°
• γ: 76.113 ± 0.006°
• Cell volume: 1284.1 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Cell measurement pressure: 300000 kPa
• Ambient diffracton pressure: 300000 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: 0.1794
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.237
• 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