Information card for entry 4027511

Structure parameters

• Formula: C14 H14 N2 O2
• Calculated formula: C14 H14 N2 O2
• SMILES: O=C1N(C(=O)C2(N1)CC=CC2)Cc1ccccc1
• Title of publication: A Diversity-Oriented Approach to Spirocyclic and Fused Hydantoins via Olefin Metathesis
• Authors of publication: Kalyan Dhara; Ganesh Chandra Midya; Jyotirmayee Dash
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8071 - 8082
• a: 12.8713 ± 0.0008 Å
• b: 6.0733 ± 0.0004 Å
• c: 16.3916 ± 0.001 Å
• α: 90°
• β: 107.338 ± 0.001°
• γ: 90°
• Cell volume: 1223.13 ± 0.13 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No