Information card for entry 7114952

Structure parameters

• Formula: C38 H46 N4 O8
• Calculated formula: C38 H46 N4 O8
• SMILES: O=C(OC)C1=Cc2[nH]c(C=c3nc(C=c4[nH]c(=CC(=N1)C(=O)OC)c(c4CCCOC(=O)C)C)c(c3CC)CC)c(c2C)CCCOC(=O)C
• Title of publication: A one-step synthesis of a free base secochlorin from a 2,3-dimethoxy porphyrin
• Authors of publication: Sessler, Jonathan L.; Shevchuk, Sergiy V.; Callaway, Wyeth; Lynch, Vincent
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 11
• Pages of publication: 968
• a: 9.774 ± 0.0003 Å
• b: 12.275 ± 0.0004 Å
• c: 16.359 ± 0.0005 Å
• α: 69.217 ± 0.002°
• β: 84.584 ± 0.002°
• γ: 82.626 ± 0.002°
• Cell volume: 1817.27 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0941
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections: 0.1136
• Weighted residual factors for significantly intense reflections: 0.0981
• Goodness-of-fit parameter for all reflections: 1.048
• Goodness-of-fit parameter for significantly intense reflections: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No