Information card for entry 7235595

Structure parameters

• Formula: C15 H14 Cl N5 O S
• Calculated formula: C15 H14 Cl 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: 5.0547 ± 0.0004 Å
• b: 13.3237 ± 0.001 Å
• c: 23.2593 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1566.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No