Crystallography Open Database

Information card for entry 7153599

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Structure parameters

Formula	C24 H18 N2 O
Calculated formula	C24 H18 N2 O
SMILES	n12c(c3c(c(c2c2ccccc2)C)cc(cc3)C)nc2c(c1=O)cccc2
Title of publication	Cross-coupling/annulations of quinazolones with alkynes for access to fused polycyclic heteroarenes under mild conditions.
Authors of publication	Lu, Hui; Yang, Qin; Zhou, Yirong; Guo, Yanqin; Deng, Zhihong; Ding, Qiuping; Peng, Yiyuan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	5
Pages of publication	758 - 764
a	13.5728 ± 0.0005 Å
b	18.3397 ± 0.0007 Å
c	14.2808 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3554.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.1551
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7153599.cif
180321	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/35.	7153599.cif
105734	2014-03-12	cif/ Adding structures of 7153597, 7153598, 7153599 via cif-deposit CGI script.	7153599.cif