Information card for entry 2102972

Structure parameters

• Formula: C24 H31 N O3
• Calculated formula: C24 H30 N O3
• SMILES: C1C[C@@]2([C@]1(c1ccc(cc1CC2)C(=O)[O-])O)CC.[C@H](C)(c1ccc(cc1)C)[NH3+]
• Title of publication: Monitoring structural transformations in crystals. 11. Yang photocyclizations ‒ one type of reaction, but diversity of structural changes
• Authors of publication: Turowska-Tyrk, Ilona; Bakowicz, Julia; Scheffer, John R.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: 933 - 940
• a: 6.8834 ± 0.0007 Å
• b: 12.0641 ± 0.0015 Å
• c: 25.924 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2152.8 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1848
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes