Information card for entry 7210912

Structure parameters

• Formula: C7 H9 N O S
• Calculated formula: C7 H9 N O S
• SMILES: c1(ccc(cc1)C)S(=O)N
• Title of publication: Co-crystallisation through halogen bonding with racemic or enantiopure sulfinamides
• Authors of publication: Eccles, Kevin S.; Morrison, Robin E.; Daly, Carla A.; O'Mahony, Graham E.; Maguire, Anita R.; Lawrence, Simon E.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 37
• Pages of publication: 7571
• a: 4.9534 ± 0.0006 Å
• b: 6.4415 ± 0.0008 Å
• c: 24.643 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 786.29 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0442
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No