Information card for entry 1545746

Structure parameters

• Formula: C19 H13 Br N2 O5 S
• Calculated formula: C19 H13 Br N2 O5 S
• SMILES: S(=O)(=O)(n1c2cc(OC)ccc2c2c1ccc(Br)c2)c1ccc(N(=O)=O)cc1
• Title of publication: An Organic Intermolecular Dehydrogenative Annulation Reaction.
• Authors of publication: Maiti, Saikat; Achar, Tapas Kumar; Mal, Prasenjit
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 2006 - 2009
• a: 10.752 ± 0.002 Å
• b: 12.403 ± 0.002 Å
• c: 14.821 ± 0.002 Å
• α: 103.152 ± 0.009°
• β: 108.554 ± 0.009°
• γ: 99.041 ± 0.009°
• Cell volume: 1767.3 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No