Crystallography Open Database

Information card for entry 1502666

Preview

Coordinates	1502666.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H28 B10 O
Calculated formula	C19 H28 B10 O
SMILES	[C]1234([CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671)C(=C(\c1ccccc1)CC)\c1ccc(OC)cc1
Title of publication	Preparation and evaluation of carborane analogues of tamoxifen.
Authors of publication	Beer, Michael L.; Lemon, Jennifer; Valliant, John F.
Journal of publication	Journal of medicinal chemistry
Year of publication	2010
Journal volume	53
Journal issue	22
Pages of publication	8012 - 8020
a	24.701 ± 0.003 Å
b	6.5249 ± 0.0009 Å
c	18.081 ± 0.004 Å
α	90°
β	131.621 ± 0.002°
γ	90°
Cell volume	2178.5 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1502666.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502666.cif
36619	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502666 via cif-deposit CGI script.	1502666.cif