Information card for entry 4025367

Structure parameters

• Formula: C14 H19 N O
• Calculated formula: C14 H19 N O
• SMILES: O1C2(N(c3ccccc3C2(C)C)CCC1)C
• Title of publication: Synthesis of Spiropyrans As Building Blocks for Molecular Switches and Dyads
• Authors of publication: Christoph Beyer; Hans-Achim Wagenknecht
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2752 - 2755
• a: 11.0171 ± 0.0007 Å
• b: 8.4841 ± 0.0005 Å
• c: 25.5815 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2391.1 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No