Crystallography Open Database

Information card for entry 7218387

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Structure parameters

Formula	C22 H14 F3 N3 O2
Calculated formula	C22 H14 F3 N3 O2
SMILES	FC(F)(F)c1ccc(c2nc3n4c2n(c2ccccc2oc4ccc3)C(=O)C)cc1
Title of publication	An efficient synthesis of novel dibenzoxdiazepine-fused heterocycles through multicomponent reaction
Authors of publication	Qian, Zhiwei; Yang, Anjiang; Yu, Ting; Ma, Lanping; Wang, Xin; Zhang, Yongliang; Shen, Jingkang; Meng, Tao
Journal of publication	RSC Adv.
Year of publication	2014
a	17.511 ± 0.014 Å
b	8.066 ± 0.006 Å
c	26.88 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	3797 ± 5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1518
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218387.cif
180514	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/83.	7218387.cif
125075	2014-10-08	cif/ Adding structures of 7218387 via cif-deposit CGI script.	7218387.cif