Information card for entry 4037719

Structure parameters

• Formula: C34 H36 N4 O8
• Calculated formula: C34 H36 N4 O8
• SMILES: O1[C@H]([C@H](OC(=O)C)C[C@@H](O)[C@H]1C)[C@@]1(C(=O)C2=Cc3[nH]c(C=C4N=C(C=c5[nH]c(=CC1=N2)cc5C)C([C@@]4(OC(=O)C)C)=O)c(c3)C)C
• Title of publication: Tolyporphins L-R: Unusual Tetrapyrroles from a Brasilonema sp. of Cyanobacterium.
• Authors of publication: Gurr, Joshua R.; Dai, Jingqiu; Philbin, Casey S.; Sartain, Hope T.; O'Donnell, Timothy J; Yoshida, Wesley Y.; Rheingold, Arnold L.; Williams, Philip G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 8.9116 ± 0.0003 Å
• b: 15.1687 ± 0.0005 Å
• c: 24.1124 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3259.45 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No