Crystallography Open Database

Information card for entry 4037031

Preview

Coordinates	4037031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H33 N9 O8 S2
Calculated formula	C36 H33 N9 O8 S2
SMILES	S1C(=O)/C(=C\2OCC(N2)(C)C)[C@@H]2N3N(C(=O)N(C3=O)c3ccccc3)[C@]34SC(=O)C(=C5\OCC(N5)(C)C)\[C@@H]4N4N([C@@]123)C(=O)N(C4=O)c1ccccc1.N#CC.S1C(=O)/C(=C\2OCC(N2)(C)C)[C@H]2N3N(C(=O)N(C3=O)c3ccccc3)[C@@]34SC(=O)C(=C5\OCC(N5)(C)C)\[C@H]4N4N([C@]123)C(=O)N(C4=O)c1ccccc1.N#CC
Title of publication	Synthesis, Structure, and Unusual Reactivity of a Stable 3-(Oxazolidin-2-ylidene)thiophen-2-one.
Authors of publication	Aitken, R. Alan; Harper, Andrew D.; Slawin, Alexandra M. Z.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	21
Pages of publication	10527 - 10531
a	10.8788 ± 0.0009 Å
b	17.3089 ± 0.0014 Å
c	21.8706 ± 0.001 Å
α	90°
β	99.715 ± 0.006°
γ	90°
Cell volume	4059.2 ± 0.5 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1693
Residual factor for significantly intense reflections	0.1237
Weighted residual factors for significantly intense reflections	0.3559
Weighted residual factors for all reflections included in the refinement	0.3882
Goodness-of-fit parameter for all reflections included in the refinement	1.303
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235587 (current)	2019-11-23	cif/ Adding structures of 4037031 via cif-deposit CGI script.	4037031.cif