Information card for entry 7235594

Structure parameters

• Formula: C16 H17 N5 O S
• Calculated formula: C16 H17 N5 O S
• Title of publication: Stereospecific alkylation of substituted adenines by the Mitsunobu coupling reaction under microwave-assisted conditions
• Authors of publication: García-Rubiño, M. E.; Núñez-Carretero, M. C.; Choquesillo-Lazarte, D.; García-Ruiz, J. M.; Madrid, Yolanda; Campos, J. M.
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 43
• Pages of publication: 22425
• a: 11.4055 ± 0.0009 Å
• b: 12.3528 ± 0.0009 Å
• c: 11.3243 ± 0.0008 Å
• α: 90°
• β: 102.23 ± 0.004°
• γ: 90°
• Cell volume: 1559.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No