Information card for entry 4020830

Structure parameters

• Formula: C26 H24 N2 O4 S
• Calculated formula: C26 H24 N2 O4 S
• SMILES: s1cccc1C(=O)c1ccc(cc1)[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc1c[nH]c2c1cccc2
• Title of publication: Stereodifferentiation in the Decay of Triplets and Biradicals Involved in Intramolecular Hydrogen Transfer from Phenols or Indoles to π,π* Aromatic Ketones
• Authors of publication: Julia Pérez-Prieto; Agustín Lahoz; Francisco Boscá; Ramón Martínez-Mañez; Miguel A. Miranda
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 374 - 381
• a: 5.0372 ± 0.0012 Å
• b: 23.824 ± 0.005 Å
• c: 9.899 ± 0.002 Å
• α: 90°
• β: 98.69 ± 0.02°
• γ: 90°
• Cell volume: 1174.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1163
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No