Information card for entry 7150203

Structure parameters

• Chemical name: 1-(8-Dimethylaminonaphth-1-yl)-2-nitropropene
• Formula: C15 H16 N2 O2
• Calculated formula: C15 H16 N2 O2
• SMILES: O=N(=O)C(=C/c1cccc2cccc(N(C)C)c12)/C
• Title of publication: Structural studies of peri-interactions and bond formation between electron-rich atomic centres and N-phenylcarboxamides or nitroalkenyl groups.
• Authors of publication: O'Leary, Jane; Formosa, Xavier; Skranc, Wolfgang; Wallis, John D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 18
• Pages of publication: 3273 - 3283
• a: 10.3347 ± 0.0003 Å
• b: 7.0992 ± 0.0002 Å
• c: 18.2556 ± 0.0005 Å
• α: 90°
• β: 102.897 ± 0.002°
• γ: 90°
• Cell volume: 1305.59 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No