Information card for entry 7155074

Structure parameters

• Formula: C16 H20 N O8 P
• Calculated formula: C16 H20 N O8 P
• SMILES: P(=O)(OC)(OC)[C@@]1(N=C(c2ccc(OC)cc2)[C@H]1C(=O)OC)C(=O)OC.P(=O)(OC)(OC)[C@]1(N=C(c2ccc(OC)cc2)[C@@H]1C(=O)OC)C(=O)OC
• Title of publication: A novel strategy for the synthesis of thermally stable and apoptosis-inducing 2,3-dihydroazetes.
• Authors of publication: Smetanin, Ilia A.; Novikov, Mikhail S.; Agafonova, Anastasiya V.; Rostovskii, Nikolai V.; Khlebnikov, Alexander F.; Kudryavtsev, Igor V.; Terpilowski, Maxim A.; Serebriakova, Maria K.; Trulioff, Andrey S.; Goncharov, Nikolay V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 4479 - 4487
• a: 8.8135 ± 0.0007 Å
• b: 9.3935 ± 0.0009 Å
• c: 11.2015 ± 0.001 Å
• α: 78.735 ± 0.008°
• β: 81.657 ± 0.007°
• γ: 85.426 ± 0.007°
• Cell volume: 898.61 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No