Crystallography Open Database

Information card for entry 1507575

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Structure parameters

Formula	C13 H16 O
Calculated formula	C13 H16 O
SMILES	O=C1C[C@H](C[C@H](C1)C)c1ccccc1
Title of publication	Kinetic Resolution of Chiral Cyclohex-2-enones by Rhodium(I)/binap-Catalyzed 1,2- and 1,4-Additions.
Authors of publication	Kolb, Andreas; Hirner, Sebastian; Harms, Klaus; Zezschwitz, Paultheo von
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	8
Pages of publication	1978 - 1981
a	5.7228 ± 0.0004 Å
b	9.7296 ± 0.0005 Å
c	19.324 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1075.97 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0364
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0688
Goodness-of-fit parameter for all reflections included in the refinement	0.949
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.	1507575.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.	1507575.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507575.cif
57532	2012-05-18	cif/ Adding structures of 1507575 via cif-deposit CGI script.	1507575.cif