Crystallography Open Database

Information card for entry 1502674

Preview

Coordinates	1502674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H28 N4 O3
Calculated formula	C19 H28 N4 O3
SMILES	n1n(c2c(O)cccc2c1C(=O)NC1C[C@H]2CCC[C@@H](C1)N2C)C.OC.n1n(c2c(O)cccc2c1C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C)C.OC
Title of publication	Toward biophysical probes for the 5-HT3 receptor: structure-activity relationship study of granisetron derivatives.
Authors of publication	Vernekar, Sanjeev Kumar V.; Hallaq, Hasan Y.; Clarkson, Guy; Thompson, Andrew J.; Silvestri, Linda; Lummis, Sarah C. R.; Lochner, Martin
Journal of publication	Journal of medicinal chemistry
Year of publication	2010
Journal volume	53
Journal issue	5
Pages of publication	2324 - 2328
a	7.3381 ± 0.0002 Å
b	10.1087 ± 0.0003 Å
c	13.655 ± 0.0003 Å
α	74.375 ± 0.002°
β	75.612 ± 0.002°
γ	70.157 ± 0.001°
Cell volume	903.66 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	1502674.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502674.cif
36628	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502674 via cif-deposit CGI script.	1502674.cif