Information card for entry 4022317

Structure parameters

• Formula: C13 H15 N O
• Calculated formula: C13 H15 N O
• SMILES: O=C1Nc2ccccc2[C@H]2[C@H]1CCCC2.O=C1Nc2ccccc2[C@@H]2[C@@H]1CCCC2
• Title of publication: Enantioselective [6π]-Photocyclization Reaction of an Acrylanilide Mediated by a Chiral Host. Interplay between Enantioselective Ring Closure and Enantioselective Protonation
• Authors of publication: Thorsten Bach; Benjamin Grosch; Thomas Strassner; Eberhardt Herdtweck
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 1107 - 1116
• a: 6.3016 ± 0.0003 Å
• b: 8.7289 ± 0.0004 Å
• c: 10.1131 ± 0.0005 Å
• α: 104.554 ± 0.002°
• β: 105.514 ± 0.002°
• γ: 96.646 ± 0.003°
• Cell volume: 508.73 ± 0.04 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No