Information card for entry 4123876

Structure parameters

• Common name: VLIII-051B1
• Chemical name: sarpong105
• Formula: C18 H19 N O3 S
• Calculated formula: C18 H19 N O3 S
• SMILES: C1[C@H]2CCO[C@H]2c2ccccc2N1S(=O)(=O)c1ccc(cc1)C.C1[C@@H]2CCO[C@@H]2c2ccccc2N1S(=O)(=O)c1ccc(cc1)C
• Title of publication: Stereodivergent Intramolecular C(sp(3))-H Functionalization of Azavinyl Carbenes: Synthesis of Saturated Heterocycles and Fused N-Heterotricycles.
• Authors of publication: Lindsay, Vincent N. G.; Viart, Hélène M-F; Sarpong, Richmond
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 26
• Pages of publication: 8368 - 8371
• a: 9.5558 ± 0.0008 Å
• b: 16.3412 ± 0.0013 Å
• c: 20.4336 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3190.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No