Information card for entry 4033890

Structure parameters

• Common name: Py-Ts-Me-I
• Formula: C11.99 H11.96 I1.01 N O2 S
• Calculated formula: C11.9853 H11.9559 I1.0147 N O2 S
• SMILES: Ic1cn(S(=O)(=O)c2ccc(cc2)C)cc1C
• Title of publication: Synthesis of the Ring C Pyrrole of Native Chlorophylls and Bacteriochlorophylls.
• Authors of publication: Wang, Pengzhi; Chau Nguyen, Khiem; Lindsey, Jonathan S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11286 - 11293
• a: 6.3705 ± 0.0003 Å
• b: 16.0873 ± 0.0007 Å
• c: 25.9006 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2654.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0625
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No