Information card for entry 4037438

Structure parameters

• Chemical name: '5-(tert-Butoxycarbonyl)-(E)-2-[(4,4-dimethyl-5-oxodihydrofuran-2(3H)-ylidene)methyl]pyrrole'
• Formula: C16 H21 N O4
• Calculated formula: C16 H21 N O4
• SMILES: O=C(OC(C)(C)C)c1[nH]c(cc1)/C=C1/OC(=O)C(C1)(C)C
• 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: 6.061 ± 0.0002 Å
• b: 10.9177 ± 0.0003 Å
• c: 11.638 ± 0.0003 Å
• α: 81.422 ± 0.002°
• β: 86.977 ± 0.002°
• γ: 81.179 ± 0.001°
• Cell volume: 752.14 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No