Information card for entry 2004619

Structure parameters

• Common name: 3^1^,3^2^-didehydrorhodochlorin-15-acetic acid trimethylester
• Chemical name: (2S,3S)-8-ethenyl-13-ethyl-2,3-dihydro-18-(methoxycarbonyl)-20- (methoxycarbonylmethyl)-3,7,12,17-tetramethylporphyrin-2- propionic acid methyl ester
• Formula: C37 H42 N4 O6
• Calculated formula: C37 H42 N4 O6
• SMILES: O=C(OC)c1c(c2[nH]c1C(=C1N=C(C(C1CCC(=O)OC)C)C=c1[nH]c(=Cc3nc(=C2)c(c3C)CC)c(c1C)C=C)CC(=O)OC)C
• Title of publication: 3^1^,3^2^-Didehydrorhodochlorin-15-acetic Acid Trimethyl Ester
• Authors of publication: Pajunen, A.; Stapelbroek-Möllmann, M. E.; Hynninen, P. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 743 - 746
• a: 7.489 ± 0.001 Å
• b: 27.829 ± 0.006 Å
• c: 8.257 ± 0.002 Å
• α: 90°
• β: 102.05 ± 0.03°
• γ: 90°
• Cell volume: 1682.9 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1488
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections: 0.2474
• Weighted residual factors for significantly intense reflections: 0.1906
• Goodness-of-fit parameter for all reflections: 0.939
• Goodness-of-fit parameter for significantly intense reflections: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No