Information card for entry 4033017

Structure parameters

• Common name: PP0661
• Formula: C11 H13 Br Cl N S
• Calculated formula: C11 H13 Br Cl N S
• SMILES: [Br-].ClC[C@@]1([NH+]=C(SC1)c1ccccc1)C
• Title of publication: Synthesis of Quaternary-Substituted Thiazolines via Halocyclization of S-Allyl Thioimidate Salts
• Authors of publication: Parker, Patrick D.; Lemercier, Bérénice C.; Pierce, Joshua G.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2017
• a: 6.823 ± 0.0004 Å
• b: 26.0046 ± 0.0016 Å
• c: 7.2754 ± 0.0005 Å
• α: 90°
• β: 107.175 ± 0.0013°
• γ: 90°
• Cell volume: 1233.31 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No