Information card for entry 7213434

Structure parameters

• Formula: C13 H18 N3 O1.5 S
• Calculated formula: C13 H18 N3 O1.5 S
• Title of publication: Synthesis of 3-deazathiamine
• Authors of publication: Hawksley, Daniel; Griffin, David A.; Leeper, Finian J.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 2
• Pages of publication: 144
• a: 47.033 ± 0.002 Å
• b: 11.218 ± 0.0007 Å
• c: 10.557 ± 0.0005 Å
• α: 90°
• β: 92.501 ± 0.004°
• γ: 90°
• Cell volume: 5564.7 ± 0.5 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1063
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2214
• Weighted residual factors for all reflections included in the refinement: 0.2368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No