Crystallography Open Database

Information card for entry 1542741

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Structure parameters

Formula	C27 H19 N3 O
Calculated formula	C27 H19 N3 O
SMILES	O=C(Nc1ccccc1c1nc(c2c(n1)cccc2)c1ccccc1)c1ccccc1
Title of publication	Co(III)-Catalyzed Synthesis of Quinazolines via C-H Activation of N-Sulfinylimines and Benzimidates.
Authors of publication	Wang, Fen; Wang, He; Wang, Qiang; Yu, Songjie; Li, Xingwei
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	6
Pages of publication	1306 - 1309
a	4.832 ± 0.0007 Å
b	30.042 ± 0.005 Å
c	13.79 ± 0.002 Å
α	90°
β	90.81 ± 0.004°
γ	90°
Cell volume	2001.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0967
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1685
Goodness-of-fit parameter for all reflections included in the refinement	0.896
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1542741.cif
181453	2016-04-04	cif/ Updating files of 1542741 Original log message: Adding full bibliography for 1542741.cif.	1542741.cif
178028	2016-03-09	cif/ Adding structures of 1542741 via cif-deposit CGI script.	1542741.cif