Information card for entry 4037013

Structure parameters

• Formula: C19 H23 Cl N4 O3
• Calculated formula: C19 H23 Cl N4 O3
• SMILES: [Cl-].O(c1c(/C=C/C(=N\NC(=[NH2+])N)c2ccc(OC)cc2)cc(OC)cc1)C
• Title of publication: Azine-Hydrazone Tautomerism of Guanylhydrazones: Evidence for the Preference Toward the Azine Tautomer.
• Authors of publication: Chourasiya, Sumit S.; Kathuria, Deepika; Nikam, Sampada S.; Ramakrishnan, Ashok; Khullar, Sadhika; Mandal, Sanjay K.; Chakraborti, Asit K.; Bharatam, Prasad V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 7574 - 7583
• a: 7.446 ± 0.0013 Å
• b: 11.786 ± 0.002 Å
• c: 21.591 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1894.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No