Information card for entry 4023815

Structure parameters

• Formula: C20 H16 N2 O2
• Calculated formula: C20 H16 N2 O2
• SMILES: O1N2[C@](c3ccc(cc3)C#N)([C@H]3[C@@H]2OC=C3)C[C@@H]1c1ccccc1.O1N2[C@@](c3ccc(cc3)C#N)([C@@H]3[C@H]2OC=C3)C[C@H]1c1ccccc1
• Title of publication: Regio- and Stereochemistry of [2 + 2] Photocycloadditions of Imines to Alkenes: A Computational and Experimental Study
• Authors of publication: Diego Sampedro; Alberto Soldevilla; Pedro J. Campos; Roberto Ruiz; Miguel A. Rodríguez
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8331 - 8336
• a: 5.732 ± 0.0002 Å
• b: 20.62 ± 0.0008 Å
• c: 13.859 ± 0.0006 Å
• α: 90°
• β: 90.383 ± 0.002°
• γ: 90°
• Cell volume: 1638.01 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No