Crystallography Open Database

Information card for entry 7152414

Preview

Coordinates	7152414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H42 N12 O S2
Calculated formula	C20 H21 N6 O0.5 S
Title of publication	Novel thieno[2,3-d]pyrimidines: their design, synthesis, crystal structure analysis and pharmacological evaluation.
Authors of publication	Adepu, Raju; Rambabu, D.; Prasad, Bagineni; Meda, Chandana Lakshmi T.; Kandale, Ajit; Rama Krishna, G.; Malla Reddy, C.; Chennuru, Lakshmi N.; Parsa, Kishore V. L.; Pal, Manojit
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	29
Pages of publication	5554 - 5569
a	7.6251 ± 0.0004 Å
b	10.1757 ± 0.0005 Å
c	12.2433 ± 0.0006 Å
α	104.314 ± 0.001°
β	91.763 ± 0.001°
γ	100.041 ± 0.001°
Cell volume	903.66 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1316
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
180310 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/24.	7152414.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152414.cif
62955	2012-07-09	cif/ Adding structures of 7152414, 7152415 via cif-deposit CGI script.	7152414.cif