Information card for entry 1503821

Structure parameters

• Formula: C16 H17 N O4 S
• Calculated formula: C16 H17 N O4 S
• SMILES: c12ccccc1[C@]13CCCC(=O)[C@H]1S([C@@H](C3)N2C(=O)OC)=O.c12ccccc1[C@@]13CCCC(=O)[C@@H]1S([C@H](C3)N2C(=O)OC)=O
• Title of publication: An unusual pathway to cyclobutane formation via desulfurative intramolecular photocycloaddition of an enone benzothiazoline pair.
• Authors of publication: Jo, Hyunil; Fitzgerald, Mark E.; Winkler, Jeffrey D.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 1685 - 1687
• a: 8.4766 ± 0.001 Å
• b: 11.5898 ± 0.0014 Å
• c: 14.494 ± 0.0019 Å
• α: 90°
• β: 95.304 ± 0.003°
• γ: 90°
• Cell volume: 1417.8 ± 0.3 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 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: 0.0463
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No