Information card for entry 7134572

Structure parameters

• Formula: C24 H30.788 Cl0.212 N O4
• Calculated formula: C24 H30.788 Cl0.212 N O4
• Title of publication: An unexpected chlorination of an organic sunscreen
• Authors of publication: Smith, Lydia G.; Di Leva, Dalila; Shaw, Lloyd A.; Hughes, Eric; Kenwright, Alan M.; Beeby, Andrew; Wilson, Mark R.; Mahon, Clare S.
• Journal of publication: Chemical Communications
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 51
• Pages of publication: 9314 - 9317
• a: 15.8699 ± 0.0007 Å
• b: 7.9825 ± 0.0003 Å
• c: 33.9739 ± 0.0018 Å
• α: 90°
• β: 96.083 ± 0.002°
• γ: 90°
• Cell volume: 4279.6 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.2011
• Weighted residual factors for all reflections included in the refinement: 0.2253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0635
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No