Information card for entry 2312763

Structure parameters

• Common name: biotin
• Chemical name: 5-[(3a<i>S</i>,4<i>S</i>,6a<i>R</i>)-2-Oxohexahydro-1<i>H</i>-\ thieno[3,4-<i>d</i>]imidazol-4-yl]pentanoic acid
• Formula: C10 H16 N2 O3 S
• Calculated formula: C10 H16 N2 O3 S
• SMILES: S1C[C@H]2[C@@H]([C@@H]1CCCCC(=O)O)NC(=O)N2
• Title of publication: Fast event-based electron counting for small-molecule structure determination by MicroED.
• Authors of publication: Vlahakis, Niko; Qu, Songrong; Richards, Logan S.; Moraes, Lygia Silva de; Cascio, Duilio; Nelson, Hosea M.; Rodriguez, Jose A.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 3
• Pages of publication: 116 - 130
• a: 5.17 ± 0.002 Å
• b: 10.11 ± 0.0019 Å
• c: 20.71 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1082.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1856
• Residual factor for significantly intense reflections: 0.1586
• Weighted residual factors for significantly intense reflections: 0.3832
• Weighted residual factors for all reflections included in the refinement: 0.4094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.325
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No