Crystallography Open Database

Information card for entry 1502673

Preview

Coordinates	1502673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H27 N4 O2.5
Calculated formula	C19 H27 N4 O2.5
SMILES	O.n1n(c2cc(OC)ccc2c1C(=O)NC1C[C@H]2CCC[C@@H](C1)N2C)C.n1n(c2cc(OC)ccc2c1C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C)C
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	13.2127 ± 0.0004 Å
b	14.571 ± 0.0005 Å
c	37.9181 ± 0.0012 Å
α	90°
β	94.572 ± 0.001°
γ	90°
Cell volume	7276.8 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1025
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1529
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1502673.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502673.cif
36627	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502673 via cif-deposit CGI script.	1502673.cif