Information card for entry 7132187

Structure parameters

• Formula: C27 H22 Br N O3
• Calculated formula: C27 H22 Br N O3
• SMILES: Brc1cc(/C=C/c2cc[nH+]cc2)ccc1.O=C([O-])C(O)(c1ccccc1)c1ccccc1
• Title of publication: Exploiting benzilic acid as a modular template: controlling photoreactivity and solid to liquid transition during photodimerization.
• Authors of publication: Ahsan, Mollah Rohan; Singh, Lavanya; Varma, Harshit; Mukherjee, Arijit
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• a: 8.7994 ± 0.0001 Å
• b: 10.2996 ± 0.0001 Å
• c: 13.0538 ± 0.0002 Å
• α: 89.363 ± 0.001°
• β: 74.703 ± 0.001°
• γ: 82.831 ± 0.001°
• Cell volume: 1131.94 ± 0.02 ų
• Cell temperature: 143 K
• Ambient diffraction temperature: 143 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: 0.0432
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No