Information card for entry 7062553

Structure parameters

• Formula: C15 H11 Cl3 N2 O4
• Calculated formula: C15 H11 Cl3 N2 O4
• SMILES: ClC(Cl)(Cl)C(=O)c1[nH]c([C@H]2[C@H](C(=O)OC)C(=O)c3cc[nH]c23)cc1
• 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: 6.6066 ± 0.0002 Å
• b: 12.8897 ± 0.0005 Å
• c: 9.5387 ± 0.0004 Å
• α: 90°
• β: 97.422 ± 0.001°
• γ: 90°
• Cell volume: 805.48 ± 0.05 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: 0.0286
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No