Information card for entry 4036015

Structure parameters

• Formula: C9 H7 N O3
• Calculated formula: C9 H7 N O3
• SMILES: O1[C@@H](C=C[C@H]2OC(=O)C=C[C@@H]12)C#N
• Title of publication: Synthesis and Biological Evaluation of 6-[(1 R)-1-Hydroxyethyl]-2,4a( R),6( S),8a( R)-tetrahydropyrano-[3,2- b]-pyran-2-one and Structural Analogues of the Putative Structure of Diplopyrone.
• Authors of publication: Lazzara, Nicholas C.; Rosano, Robert J.; Vagadia, Purav P.; Giovine, Matthew T.; Bezpalko, Mark W.; Piro, Nicholas A.; Kassel, Wm Scott; Boyko, Walter J.; Zubris, Deanna L.; Schrader, Kevin K.; Wedge, David E.; Duke, Stephen O.; Giuliano, Robert M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 666 - 678
• a: 6.9595 ± 0.0006 Å
• b: 10.7062 ± 0.0009 Å
• c: 11.3837 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 848.2 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No