Crystallography Open Database

Information card for entry 1519275

1519274 << 1519275 >> 1519276

Preview

Coordinates	1519275.cif

Structure parameters

Formula	C14 H14 Br F3 O2
Calculated formula	C14 H14 Br F3 O2
SMILES	Brc1ccc(cc1)CC(O)(C(F)(F)F)C1=COCCC1
Title of publication	3-(4-Bromophenyl)-2-(3,4-dihydro-2H-pyran-5-yl)-1,1,1-trifluoropropan-2-ol
Authors of publication	Hursthouse, Michael; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	98
a	7.9539 ± 0.0016 Å
b	9.5523 ± 0.0019 Å
c	10.695 ± 0.002 Å
α	97.61 ± 0.03°
β	110.44 ± 0.03°
γ	104.17 ± 0.03°
Cell volume	716.7 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1379
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1393
Weighted residual factors for all reflections included in the refinement	0.1797
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	1519275.cif
135617	2015-05-06	cif/ Adding structures of 1519275 via cif-deposit CGI script.	1519275.cif