Crystallography Open Database

Information card for entry 7155816

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Structure parameters

Formula	C21 H16 N2 O
Calculated formula	C21 H16 N2 O
SMILES	c1(c2ccccc2)nc2c(c(=O)n1Cc1ccccc1)cccc2
Title of publication	Synthesis of Cu-catalysed quinazolinones using a Csp3–H functionalisation/cyclisation strategy
Authors of publication	Gholap, Aniket V. A.; Maity, Soham; Schulzke, Carola; Maiti, Debabrata; Kapdi, Anant R.
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	9.933 ± 0.002 Å
b	29.454 ± 0.006 Å
c	11.47 ± 0.002 Å
α	90°
β	112.4 ± 0.03°
γ	90°
Cell volume	3102.5 ± 1.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1464
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	0.794
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.	7155816.cif
199761	2017-08-15	cif/ Adding structures of 7155816 via cif-deposit CGI script.	7155816.cif