Information card for entry 1515743

Structure parameters

• Formula: C16 H13 N O2
• Calculated formula: C16 H13 N O2
• SMILES: O1[C@H]2[C@H]3c4ccccc4[C@@H]4[C@@]5([C@H]3[C@H]2[C@@]5([C@H]14)CO)C#N.O1[C@@H]2[C@@H]3c4ccccc4[C@H]4[C@]5([C@@H]3[C@@H]2[C@]5([C@@H]14)CO)C#N
• Title of publication: Hydrogen-bonding directed, regioselective photocycloaddition reactions of cyanonaphthalenes with furanmethanols.
• Authors of publication: Maeda, Hajime; Chiyonobu, Kazuhiko; Mizuno, Kazuhiko
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2011
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 1445 - 1449
• a: 11.8 ± 0.03 Å
• b: 6.73 ± 0.01 Å
• c: 16.57 ± 0.05 Å
• α: 90°
• β: 105.29 ± 0.07°
• γ: 90°
• Cell volume: 1269 ± 5 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No