Information card for entry 4037039

Structure parameters

• Formula: C42 H66 N2 O6
• Calculated formula: C42 H66 N2 O6
• Title of publication: Stereoselective Synthesis of 1-Tuberculosinyl Adenosine; a Virulence Factor of Mycobacterium tuberculosis.
• Authors of publication: Buter, Jeffrey; Heijnen, Dorus; Wan, Ieng Chim; Bickelhaupt, F. Matthias; Young, David C.; Otten, Edwin; Moody, D. Branch; Minnaard, Adriaan J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6686 - 6696
• a: 10.1677 ± 0.0006 Å
• b: 10.2037 ± 0.0005 Å
• c: 10.2235 ± 0.0006 Å
• α: 90°
• β: 111.168 ± 0.002°
• γ: 90°
• Cell volume: 989.1 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0463
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No