Information card for entry 7245629

Structure parameters

• Common name: Biotin-NHS
• Chemical name: 2,5-dioxopyrrolidin-1-yl 5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate
• Formula: C14 H19 N3 O5 S
• Calculated formula: C14 H19 N3 O5 S
• SMILES: S1[C@H]([C@H]2NC(=O)N[C@H]2C1)CCCCC(=O)ON1C(=O)CCC1=O
• Title of publication: Bioorthogonal site-selective conjugation of fluorescent dyes to antibodies: method and potential applications
• Authors of publication: Grossenbacher, Philipp; Essers, Maria C.; Moser, Joël; Singer, Simon A.; Häusler, Stephanie; Stieger, Bruno; Rougier, Jean-Sébastien; Lochner, Martin
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 44
• Pages of publication: 28306 - 28317
• a: 5.1667 ± 0.00004 Å
• b: 7.62474 ± 0.00006 Å
• c: 20.29901 ± 0.00017 Å
• α: 90°
• β: 91.9565 ± 0.0008°
• γ: 90°
• Cell volume: 799.208 ± 0.011 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No