Crystallography Open Database

Information card for entry 1502667

Preview

Coordinates	1502667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 B10 O
Calculated formula	C18 H26 B10 O
SMILES	Oc1ccc(C(=C(c2ccccc2)\CC)\[C]2345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%152([BH]2%164[BH]436[BH]37%10[BH]69%13[BH]%12%152[BH]%16436)[CH]58%11%14)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	17.7571 ± 0.0009 Å
b	6.5335 ± 0.0004 Å
c	18.0351 ± 0.0012 Å
α	90°
β	95.656 ± 0.003°
γ	90°
Cell volume	2082.2 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1502667.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502667.cif
36621	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502667 via cif-deposit CGI script.	1502667.cif