Information card for entry 4037720

Structure parameters

• Formula: C24 H22 N4 O2
• Calculated formula: C24 H22 N4 O2
• SMILES: O=C1[C@](O)(C2=NC1=Cc1[nH]c(C=c3nc(C=c4[nH]c(=C2)cc4C)cc3C)c(c1)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: 18.3998 ± 0.0013 Å
• b: 22.4395 ± 0.0013 Å
• c: 9.6817 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3997.4 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No