Information card for entry 7244961

Structure parameters

• Formula: C15 H15 Br N2 O3
• Calculated formula: C15 H15 Br N2 O3
• Title of publication: Unravelling conformational and crystal packing preferences of cyclohexane-5-spirohydantoin derivatives incorporating a halogenated benzoyl group
• Authors of publication: Lazić, Anita; Radovanović, Lidija; Gak Simić, Kristina; Rogan, Jelena; Janjić, Goran; Trišović, Nemanja; Đorđević, Ivana
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 6.6479 ± 0.0013 Å
• b: 10.089 ± 0.002 Å
• c: 12.122 ± 0.002 Å
• α: 106.54 ± 0.03°
• β: 100.99 ± 0.03°
• γ: 91.53 ± 0.03°
• Cell volume: 762.3 ± 0.3 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: 0.0774
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No