Information card for entry 1529881

Structure parameters

• Formula: C14 H15 N3 O2
• Calculated formula: C14 H15 N3 O2
• SMILES: n1c(c(c(cn1)C)C)C(=O)Nc1ccc(OC)cc1
• Title of publication: A Straightforward Approach toward Multifunctionalized Pyridazines via Imination/Electrocyclization.
• Authors of publication: Komkov, Alexander V.; Komendantova, Anna S.; Menchikov, Leonid G.; Chernoburova, Elena I.; Volkova, Yulia A.; Zavarzin, Igor V.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3734 - 3737
• a: 6.6041 ± 0.0009 Å
• b: 7.3454 ± 0.001 Å
• c: 25.445 ± 0.003 Å
• α: 90°
• β: 90.254 ± 0.003°
• γ: 90°
• Cell volume: 1234.3 ± 0.3 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: 0.0675
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No