Crystallography Open Database

Information card for entry 7112573

Preview

Coordinates	7112573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 I N2 O2
Calculated formula	C21 H16 I N3 O2
SMILES	Ic1c(C2=CCCCC2)oc(=O)c2c1nn1c(c3ccccc3)ccnc21
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	7.3912 ± 0.0004 Å
b	12.3586 ± 0.0006 Å
c	20.4375 ± 0.001 Å
α	90°
β	94.331 ± 0.002°
γ	90°
Cell volume	1861.53 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0301
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	0.834
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.	7112573.cif
111089	2014-04-20	cif/ Adding structures of 7112572, 7112573 via cif-deposit CGI script.	7112573.cif