Crystallography Open Database

Information card for entry 1503340

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Structure parameters

Chemical name	(S)-2-Bromo-1-furan-3-yl-1-phenyl-ethanol
Formula	C12 H11 Br O2
Calculated formula	C12 H11 Br O2
SMILES	BrC[C@](O)(c1ccccc1)c1cocc1
Title of publication	Highly enantioselective 3-furylation of ketones using (3-furyl)titanium nucleophile.
Authors of publication	Zhou, Shuangliu; Chen, Chi-Ren; Gau, Han-Mou
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	1
Pages of publication	48 - 51
a	5.8079 ± 0.0002 Å
b	7.6752 ± 0.0002 Å
c	24.1411 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1076.13 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0277
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.057
Weighted residual factors for all reflections included in the refinement	0.0577
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503340.cif
176729	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.	1503340.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503340.cif
37215	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503340 via cif-deposit CGI script.	1503340.cif