Information card for entry 1505027

Structure parameters

• Chemical name: 4-[(2-tert-butoxymethyl-3-hydroxy-6-isopropoxy-3,6-dihydro-2H- pyran-4-yl)hydroxy-methyl]-benzonitrile
• Formula: C22 H29 N O6
• Calculated formula: C22 H29 N O6
• SMILES: O(C[C@H]1O[C@H](OC(C)C)C=C([C@H](O)c2ccc(cc2)C#N)[C@@H]1O)C(=O)C(C)(C)C
• Title of publication: C-3 alkyl/arylalkyl-2,3-dideoxy hex-2-enopyranosides as antitubercular agents: synthesis, biological evaluation, and QSAR study.
• Authors of publication: Saquib, Mohammad; Gupta, Manish K.; Sagar, Ram; Prabhakar, Yenamandra S.; Shaw, Arun K.; Kumar, Rishi; Maulik, Prakas R.; Gaikwad, Anil N.; Sinha, Sudhir; Srivastava, Anil K.; Chaturvedi, Vinita; Srivastava, Ranjana; Srivastava, Brahm S.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2007
• Journal volume: 50
• Journal issue: 13
• Pages of publication: 2942 - 2950
• a: 14.443 ± 0.002 Å
• b: 5.797 ± 0.001 Å
• c: 15.243 ± 0.002 Å
• α: 90°
• β: 115.4 ± 0.01°
• γ: 90°
• Cell volume: 1152.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1206
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.2265
• Weighted residual factors for all reflections included in the refinement: 0.2551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No