Information card for entry 7042394

Structure parameters

• Formula: C25 H36 N2 O5 S2
• Calculated formula: C25 H36 N2 O5 S2
• SMILES: S(C(=C(C)C)[C@H](SCCC(=O)OCC)[C@@H]1N(c2ccccc2NC1=O)CC)CCC(=O)OCC.S(C(=C(C)C)[C@@H](SCCC(=O)OCC)[C@H]1N(c2ccccc2NC1=O)CC)CCC(=O)OCC
• Title of publication: The unusual ring scission of a quinoxaline-pyran-fused dithiolene system related to molybdopterin.
• Authors of publication: Fogeron, Thibault; Retailleau, Pascal; Chamoreau, Lise-Marie; Fontecave, Marc; Li, Yun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 13
• Pages of publication: 4161 - 4164
• a: 9.8222 ± 0.0005 Å
• b: 11.7774 ± 0.0006 Å
• c: 13.4213 ± 0.0007 Å
• α: 66.426 ± 0.002°
• β: 72.546 ± 0.002°
• γ: 70.537 ± 0.002°
• Cell volume: 1316.5 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No