Information card for entry 2011172

Structure parameters

• Chemical name: phenylmethyl 5-(6,8-diaza-6-(2-diethoxyphosphono) acetyl)-7-oxo-3-thiabicyclo [3.3.0] oct-2-yl) pentanoate
• Formula: C23 H33 N2 O7 P S
• Calculated formula: C23 H33 N2 O7 P S
• SMILES: S1[C@H]([C@H]2NC(=O)N([C@H]2C1)C(=O)CP(=O)(OCC)OCC)CCCCC(=O)OCc1ccccc1
• Title of publication: Benzyl 5-{2-[2-(diethoxyphosphinoyl)acetyl]-3-oxo-7-thia-2,4-diazabicyclo[3.3.0]oct-6-yl}pentanoate, a novel biotin derivative
• Authors of publication: Amspacher, David R.; Blanchard, Carol Z.; Saraiva, Marcelo C.; Waldrop, Grover L.; Strongin, Robert M.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: e305 - e306
• a: 10.455 ± 0.002 Å
• b: 12.41 ± 0.002 Å
• c: 10.592 ± 0.002 Å
• α: 90°
• β: 115.077 ± 0.01°
• γ: 90°
• Cell volume: 1244.7 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes