Crystallography Open Database

Information card for entry 7227604

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Structure parameters

Formula	C24 H23 N3 O
Calculated formula	C24 H23 N3 O
SMILES	O=C(N1N=C(CN(C1c1ccccc1)Cc1ccccc1)c1ccccc1)C
Title of publication	Construction of 2,3,4,5-tetrahydro-1,2,4-triazines via [4 + 2] cycloaddition of α-halogeno hydrazones to imines
Authors of publication	Zhao, Hong-Wu; Pang, Hai-Liang; Zhao, Yu-Di; Liu, Yue-Yang; Zhao, Li-Jiao; Chen, Xiao-Qin; Song, Xiu-Qing; Feng, Ning-Ning; Du, Juan
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	15
Pages of publication	9264
a	13.3996 ± 0.0018 Å
b	12.191 ± 0.002 Å
c	22.958 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3750.3 ± 0.9 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
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.	7227604.cif
191166	2017-01-31	cif/ Adding structures of 7227604 via cif-deposit CGI script.	7227604.cif