Crystallography Open Database

Information card for entry 7230037

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Structure parameters

Formula	C11 H18 N4 O2 S
Calculated formula	C11 H18 N4 O2 S
SMILES	S=C(N)N.O=C(N1C(=CN(C(=C1)C)C(=O)C)C)C
Title of publication	Solid state [2 + 2] photocycloaddition for constructing dimers of N,N′-diacyl-1,4-dihydropyrazines based on thiourea-induced assembly
Authors of publication	Fan, Qiangwen; Duan, Xiaowei; Yan, Hong
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	8
Pages of publication	1151
a	8.5271 ± 0.0017 Å
b	11.207 ± 0.002 Å
c	15.059 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1439.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	0.963
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7230037.cif
228936	2019-11-17	cif/ Updating files of 7230035, 7230036, 7230037, 7230038, 7230039 Original log message: Adding full bibliography for 7230035--7230039.cif.	7230037.cif
205685	2018-01-26	cif/ Adding structures of 7230035, 7230036, 7230037, 7230038, 7230039 via cif-deposit CGI script.	7230037.cif