Information card for entry 4027196

Structure parameters

• Formula: C23 H25 N O4 S
• Calculated formula: C23 H25 N O4 S
• SMILES: c12c(cccc1)nc(c1cc(cc(c1)[C@]13[C@@](C(C)(C)CO1)(C(C)(C)C)OO3)O)s2.c12c(cccc1)nc(c1cc(cc(c1)[C@@]13[C@](C(C)(C)CO1)(C(C)(C)C)OO3)O)s2
• Title of publication: Base-Induced Chemiluminescent Decomposition of Bicyclic Dioxetanes Bearing a (Benzothiazol-2-yl)-3-hydroxyphenyl Group: A Radiationless Pathway Leading to Marked Decline of Chemiluminescence Efficiency
• Authors of publication: Masatoshi, Tanimura; Nobuko Watanabe; Hisako K. Ijuin; Masakatsu Matsumoto
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4725 - 4731
• a: 7.98 ± 0.002 Å
• b: 20.081 ± 0.006 Å
• c: 12.971 ± 0.004 Å
• α: 90°
• β: 90.084 ± 0.009°
• γ: 90°
• Cell volume: 2078.6 ± 1 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2453
• Weighted residual factors for all reflections included in the refinement: 0.2693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No