Information card for entry 1546501

Structure parameters

• Formula: C14 H10 Br N O
• Calculated formula: C14 H10 Br N O
• SMILES: Brc1ccc(Cc2oc3c(n2)cccc3)cc1
• Title of publication: Elemental Sulfur-Promoted Oxidative Rearranging Coupling between o-Aminophenols and Ketones: A Synthesis of 2-Alkyl benzoxazoles under Mild Conditions.
• Authors of publication: Nguyen, Thanh Binh; Retailleau, Pascal
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 14
• Pages of publication: 3887 - 3890
• a: 6.6243 ± 0.0003 Å
• b: 8.5016 ± 0.0005 Å
• c: 10.8522 ± 0.0007 Å
• α: 83.908 ± 0.005°
• β: 86.04 ± 0.005°
• γ: 82.465 ± 0.005°
• Cell volume: 601.52 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No