Information card for entry 4111668

Structure parameters

• Chemical name: dipropargyl 1-((5-dimethylaminonaphthalene-1-sulfonyl)amidomethyl)-7-oxabicyclo[2.2.1]hept-2,5-diene-2,3-dicarboxylate
• Formula: C27 H24 N2 O7 S
• Calculated formula: C27 H24 N2 O7 S
• SMILES: S(=O)(=O)(NC[C@@]12O[C@@H](C=C1)C(=C2C(=O)OCC#C)C(=O)OCC#C)c1cccc2c(N(C)C)cccc12.S(=O)(=O)(NC[C@]12O[C@H](C=C1)C(=C2C(=O)OCC#C)C(=O)OCC#C)c1cccc2c(N(C)C)cccc12
• Title of publication: Thiol-selective fluorogenic probes for labeling and release.
• Authors of publication: Hong, Vu; Kislukhin, Alexander A; Finn, M G
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 29
• Pages of publication: 9986 - 9994
• a: 8.224 ± 0.001 Å
• b: 12.397 ± 0.001 Å
• c: 12.573 ± 0.001 Å
• α: 104.553 ± 0.003°
• β: 91.723 ± 0.002°
• γ: 95.255 ± 0.003°
• Cell volume: 1233.6 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No