Information card for entry 7227010

Structure parameters

• Chemical name: (N,N'-Dibromo-(S)-5-isobutylhydantoin)(methylisonicotinate)
• Formula: C14 H17 Br2 N3 O4
• Calculated formula: C14 H17 Br2 N3 O4
• SMILES: BrN1[C@H](C(=O)N(Br)C1=O)CC(C)C.O(C(=O)c1ccncc1)C
• Title of publication: Dibromohydantoins as halogen bond (XB) donors: a route toward the introduction of chirality in halogen bonded systems
• Authors of publication: Nicolas, Irène; Jeannin, Olivier; Pichon, Delphine; Fourmigué, Marc
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 48
• Pages of publication: 9325
• a: 6.5779 ± 0.0005 Å
• b: 7.9462 ± 0.0005 Å
• c: 32.486 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1698 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No