Information card for entry 2011697

Structure parameters

• Common name: N-Methyl-1,3,4-triazoline-2,5-dione adduct of 1-oxa-4-thia-6-vinyl-spiro[4.5]dec-6-ene
• Chemical name: 2-methyl-5,7,8,9,10,10a-hexahydro-1H-1,2,4-triazolo[1,2-a]cinnoline-7-spiro- 2'-[1,3]oxathiolane-1,3-dione
• Formula: C13 H17 N3 O3 S
• Calculated formula: C13 H17 N3 O3 S
• SMILES: S1CCO[C@@]21CCC[C@H]1N3N(CC=C21)C(=O)N(C3=O)C.S1CCO[C@]21CCC[C@@H]1N3N(CC=C21)C(=O)N(C3=O)C
• Title of publication: Some Diels–Alder adducts of 6-vinyl-1-oxa-4-thiaspiro[4.5]dec-6-ene
• Authors of publication: Parvez, Masood; Yadav, Veejendra K.; Senthil, Govindaraji
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 82 - 85
• a: 13.258 ± 0.002 Å
• b: 7.3897 ± 0.0017 Å
• c: 14.2874 ± 0.0013 Å
• α: 90°
• β: 105.944 ± 0.009°
• γ: 90°
• Cell volume: 1345.9 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 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: 0.113
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes