Information card for entry 1508345

Structure parameters

• Formula: C40 H27 N O2
• Calculated formula: C40 H27 N O2
• SMILES: C(=C\1C(=O)C=Cc2ccc3c(c4ccccc4n3c3ccccc3)c12)/C=C(\C#Cc1ccccc1)c1ccc(cc1)OC
• Title of publication: The Control of Photochromism of [3H]-Naphthopyran Derivatives with Intramolecular CH-π Bonds.
• Authors of publication: Frigoli, Michel; Maurel, Francois; Berthet, Jérôme; Delbaere, Stéphanie; Marrot, Jérôme; Oliveira, Maria M.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 4150 - 4153
• a: 11.8868 ± 0.0003 Å
• b: 16.5086 ± 0.0005 Å
• c: 14.6931 ± 0.0004 Å
• α: 90°
• β: 92.554 ± 0.001°
• γ: 90°
• Cell volume: 2880.43 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1303
• Residual factor for significantly intense reflections: 0.1147
• Weighted residual factors for significantly intense reflections: 0.2591
• Weighted residual factors for all reflections included in the refinement: 0.2754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.417
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No