Information card for entry 7062552

Structure parameters

• Formula: C15 H11 Cl3 N2 O4
• Calculated formula: C15 H11 Cl3 N2 O4
• SMILES: c12cc[nH]c2[C@@H]([C@H](C1=O)C(=O)OC)c1ccc(C(=O)C(Cl)(Cl)Cl)[nH]1
• Title of publication: Synthesis of model southern rim structures of photosynthetic tetrapyrroles and phyllobilins
• Authors of publication: Nguyen Tran, Anh Thu; Wu, Zhiyuan; Chung, Duy T. M.; Nalaoh, Phattananawee; Lindsey, Jonathan S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 29
• Pages of publication: 13626 - 13637
• a: 6.5963 ± 0.0005 Å
• b: 12.8953 ± 0.0009 Å
• c: 9.5356 ± 0.0007 Å
• α: 90°
• β: 97.461 ± 0.002°
• γ: 90°
• Cell volume: 804.24 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No