Crystallography Open Database

Information card for entry 1505843

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Structure parameters

Formula	C10 H11 Br O
Calculated formula	C10 H11 Br O
SMILES	Br[C@H]1[C@@H](O)c2c(CC1)cccc2
Title of publication	Enantioselective synthesis of vicinal halohydrins via dynamic kinetic resolution.
Authors of publication	Ros, Abel; Magriz, Antonio; Dietrich, Hansjörg; Fernández, Rosario; Alvarez, Eleuterio; Lassaletta, José M
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	1
Pages of publication	127 - 130
a	7.7125 ± 0.0008 Å
b	5.1434 ± 0.0005 Å
c	11.7032 ± 0.0011 Å
α	90°
β	102.305 ± 0.003°
γ	90°
Cell volume	453.58 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505843.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.	1505843.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505843.cif
47782	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505843 via cif-deposit CGI script.	1505843.cif