Information card for entry 7155075

Structure parameters

• Formula: C15 H15 N O6
• Calculated formula: C15 H15 N O6
• SMILES: O(C(=O)C1(N=C(C1C(=O)OC)c1ccccc1)C(=O)OC)C
• 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: 9.47048 ± 0.00018 Å
• b: 8.60587 ± 0.00017 Å
• c: 18.2016 ± 0.0004 Å
• α: 90°
• β: 98.1319 ± 0.0017°
• γ: 90°
• Cell volume: 1468.55 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No