Information card for entry 7204012

Structure parameters

• Formula: C15 H19 N3 O2
• Calculated formula: C15 H19 N3 O2
• SMILES: O=N(=O)c1ccc(nc1)NC12CC3CC(CC(C1)C3)C2
• Title of publication: Crystal structures and molecular mechanics calculation of nonlinear optical compounds: 2-cyclooctylamino-5-nitropyridine (COANP) and 2-adamantylamino-5-nitropyridine (AANP). New polymorphic modification of AANP and electro-optical effects
• Authors of publication: Antipin, Mikhail Yu.; Timofeeva, Tatiana V.; Clark, Ronald D.; Nesterov, Vladimir N.; Dolgushin, Fedor M.; Wu, Javier; Leyderman, Alex
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2001
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 351
• a: 7.991 ± 0.002 Å
• b: 26.326 ± 0.005 Å
• c: 6.588 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1385.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.3264
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections: 0.231
• Weighted residual factors for significantly intense reflections: 0.0701
• Goodness-of-fit parameter for all reflections: 0.863
• Goodness-of-fit parameter for significantly intense reflections: 1.36
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No