Information card for entry 7150874

Structure parameters

• Formula: C22 H25 N3 O4
• Calculated formula: C22 H25 N3 O4
• SMILES: C1(=O)[C@@]2([C@@](c3ccccc3N1C)(C(=O)N1[C@@H](CCC1)C(=O)OC)[C@@](C2)(C#N)C)C
• Title of publication: Crystallization-induced diastereomer transformation of 2-quinolone-4-carboxamide followed by stereoselective intermolecular photocycloaddition reaction
• Authors of publication: Sakamoto, Masami; Sato, Naoto; Mino, Takashi; Kasashima, Yoshio; Fujita, Tsutomu
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 848 - 850
• a: 8.0817 ± 0.001 Å
• b: 14.5195 ± 0.0018 Å
• c: 17.141 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2011.4 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.037
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No