Crystallography Open Database

Information card for entry 2011697

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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 Å³
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 F_obs	Yes

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