Information card for entry 4037439

Structure parameters

• Chemical name: '4-Carboethoxy-3-ethyl-2-[(4,4-dimethyl-5-oxodihydrofuran-2(3H)-ylidene)(p-tolyl)methyl] pyrrole'
• Formula: C23 H27 N O4
• Calculated formula: C23 H27 N O4
• SMILES: O(C(=O)c1c[nH]c(c1CC)/C(=C\1OC(=O)C(C1)(C)C)c1ccc(cc1)C)CC
• Title of publication: Northern-Southern Route to Synthetic Bacteriochlorins.
• Authors of publication: Liu, Yizhou; Lindsey, Jonathan S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 23
• Pages of publication: 11882 - 11897
• a: 13.9987 ± 0.0005 Å
• b: 9.7515 ± 0.0004 Å
• c: 14.8006 ± 0.0006 Å
• α: 90°
• β: 99.383 ± 0.001°
• γ: 90°
• Cell volume: 1993.37 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No