Information card for entry 4036502

Structure parameters

• Formula: C13 H8 Cl N3 O
• Calculated formula: C13 H8 Cl N3 O
• SMILES: Clc1ccc(/N=N/c2onc3ccccc23)cc1
• Title of publication: Substrate Controlled Synthesis of Benzisoxazole and Benzisothiazole Derivatives via PhI(OAc)2-Mediated Oxidation Followed by Intramolecular Oxidative O-N/S-N Bond Formation.
• Authors of publication: Anand, Devireddy; Patel, Om P. S.; Maurya, Rahul K.; Kant, Ruchir; Yadav, Prem P.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12410 - 12419
• a: 14.805 ± 0.011 Å
• b: 6.314 ± 0.004 Å
• c: 25.22 ± 0.02 Å
• α: 90°
• β: 98.032 ± 0.011°
• γ: 90°
• Cell volume: 2334 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1676
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.2369
• Goodness-of-fit parameter for all reflections included in the refinement: 0.728
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No