Information card for entry 4033889

Structure parameters

• Common name: Py-Ts-Me-Br
• Formula: C12 H12 Br N O2 S
• Calculated formula: C12 H12 Br N O2 S
• 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: 13.1467 ± 0.0009 Å
• b: 6.1735 ± 0.0004 Å
• c: 15.7907 ± 0.0011 Å
• α: 90°
• β: 94.671 ± 0.002°
• γ: 90°
• Cell volume: 1277.33 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No