Information card for entry 4021203

Structure parameters

• Formula: C18 H10 D6 N2 O3 S2
• Calculated formula: C18 H16 N2 O3 S2
• SMILES: S1C(=O)NC2=C1C(=O)N(c1ccccc21)c1ccccc1.S(=O)(C)C
• Title of publication: Novel Tandem Hydration/Cyclodehydration of α-Thiocyanatoketones to 2-Oxo-3-thiazolines. Application to Thiazolo[5,4-c]quinoline-2,4(3aH,5H)-dione Synthesis
• Authors of publication: Antonín Klásek; Vladimír Mrkvička; Andrej Pevec; Janez Košmrlj
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 5646 - 5651
• a: 10.4315 ± 0.0002 Å
• b: 10.9832 ± 0.0002 Å
• c: 17.7826 ± 0.0004 Å
• α: 78.0515 ± 0.0008°
• β: 74.4187 ± 0.0008°
• γ: 63.0264 ± 0.001°
• Cell volume: 1740.38 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No