Crystallography Open Database

Information card for entry 1502632

Preview

Coordinates	1502632.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 N2 O2
Calculated formula	C19 H14 N2 O2
SMILES	O1C(c2c(nc(OC)nc2)c2c1cccc2)=Cc1ccccc1
Title of publication	Three-component one-pot approach to synthesize benzopyrano[4,3-d]pyrimidines.
Authors of publication	Li, Dewen; Duan, Shudong; Hu, Youhong
Journal of publication	Journal of combinatorial chemistry
Year of publication	2010
Journal volume	12
Journal issue	6
Pages of publication	895 - 899
a	17.3823 ± 0.0017 Å
b	5.3652 ± 0.0005 Å
c	16.7899 ± 0.0017 Å
α	90°
β	109.752 ± 0.002°
γ	90°
Cell volume	1473.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0668
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502632.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502632.cif
35925	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502632 via cif-deposit CGI script.	1502632.cif