Crystallography Open Database

Information card for entry 7112572

Preview

Coordinates	7112572.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 N2 O2
Calculated formula	C28 H27 N3 O2
SMILES	n1n2c(nccc2c2ccccc2)c(c1C#Cc1ccc(cc1)CCCCC)C(=O)OCC
Title of publication	(Pd/C-mediated)coupling‒iodocyclization‒coupling strategy in discovery of novel PDE4 inhibitors: a new synthesis of pyrazolopyrimidines
Authors of publication	Mahesh Kumar, P.; Siva Kumar, K.; Meda, Chandana L. T.; Rajeshwar Reddy, G.; Mohakhud, Pradeep K.; Mukkanti, K.; Rama Krishna, G.; Malla Reddy, C.; Rambabu, D.; Shiva Kumar, K.; Krishna Priya, K.; Chennubhotla, Keerthana Sarma; Banote, Rakesh Kumar; Kulkarni, Pushkar; Parsa, Kishore V. L.; Pal, Manojit
Journal of publication	MedChemComm
Year of publication	2012
Journal volume	3
Journal issue	6
Pages of publication	667
a	15.248 ± 0.0013 Å
b	12.5719 ± 0.001 Å
c	14.0243 ± 0.0012 Å
α	90°
β	115.645 ± 0.003°
γ	90°
Cell volume	2423.6 ± 0.4 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	0.1569
Residual factor for significantly intense reflections	0.1304
Weighted residual factors for significantly intense reflections	0.3633
Weighted residual factors for all reflections included in the refinement	0.3845
Goodness-of-fit parameter for all reflections included in the refinement	2.591
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
180239 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25.	7112572.cif
111089	2014-04-20	cif/ Adding structures of 7112572, 7112573 via cif-deposit CGI script.	7112572.cif