Information card for entry 1503820

Structure parameters

• Formula: C16 H17 N O2
• Calculated formula: C16 H17 N O2
• SMILES: c12ccccc1[C@]13CCCC(=O)[C@H]1[C@@H](C3)N2C(=O)C
• 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: 9.5546 ± 0.0018 Å
• b: 7.0091 ± 0.0012 Å
• c: 10.142 ± 0.002 Å
• α: 90°
• β: 111.6 ± 0.003°
• γ: 90°
• Cell volume: 631.5 ± 0.2 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No