Crystallography Open Database

Information card for entry 1503245

Preview

Coordinates	1503245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 N2 O
Calculated formula	C22 H20 N2 O
SMILES	n12c(c3c(cccc3)cc2C2CC2)c(C(OC)c2ccccc2)cn1
Title of publication	Efficient generation of biologically active H-pyrazolo[5,1-a]isoquinolines via multicomponent reaction.
Authors of publication	Chen, Zhiyuan; Wu, Jie
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	21
Pages of publication	4856 - 4859
a	21.376 ± 0.005 Å
b	9.2038 ± 0.0018 Å
c	17.855 ± 0.004 Å
α	90°
β	100.141 ± 0.004°
γ	90°
Cell volume	3457.9 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1062
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1596
Goodness-of-fit parameter for all reflections included in the refinement	0.921
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.	1503245.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503245.cif
37125	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503245 via cif-deposit CGI script.	1503245.cif