Crystallography Open Database

Information card for entry 7223955

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Structure parameters

Formula	C15 H11 N3
Calculated formula	C15 H11 N3
SMILES	c1c(cccc1)c1cnnc(n1)c1ccccc1
Title of publication	Synthesis of 1,2,4-Triazine Derivatives via [4+2] Domino Annulations Reactions in Onepot
Authors of publication	Chen, Baohua; Tang, Dong; Wang, Jing; Wu, Ping; Guo, Xin; Li, Jihui; Yang, Sen
Journal of publication	RSC Adv.
Year of publication	2016
a	24.392 ± 0.006 Å
b	4.019 ± 0.0005 Å
c	24.609 ± 0.017 Å
α	90°
β	105.47 ± 0.04°
γ	90°
Cell volume	2325.1 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/c 1
Hall space group symbol	-I 2yc
Residual factor for all reflections	0.1137
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1837
Weighted residual factors for all reflections included in the refinement	0.223
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7223955.cif
206958	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7223955.cif
174785	2016-01-22	cif/ Adding structures of 7223955 via cif-deposit CGI script.	7223955.cif