Information card for entry 7227195

Structure parameters

• Formula: C14 H15 Br N2 O2
• Calculated formula: C14 H15 Br N2 O2
• SMILES: C1(=O)NC2(C(=O)N1Cc1ccc(cc1)Br)CCCC2
• Title of publication: Towards understanding intermolecular interactions in hydantoin derivatives: the case of cycloalkane-5-spirohydantoins tethered with a halogenated benzyl moiety
• Authors of publication: Lazić, Anita; Trišović, Nemanja; Radovanović, Lidija; Rogan, Jelena; Poleti, Dejan; Vitnik, Željko; Vitnik, Vesna; Ušćumlić, Gordana
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 469
• a: 13.622 ± 0.003 Å
• b: 5.926 ± 0.0012 Å
• c: 17.379 ± 0.004 Å
• α: 90°
• β: 101 ± 0.03°
• γ: 90°
• Cell volume: 1377.1 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No