Crystallography Open Database

Information card for entry 1504881

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Structure parameters

Formula	C12 H14 O4
Calculated formula	C12 H14 O4
SMILES	O1C2(OCC1)[C@H]1[C@@H](C=C2)C2(OCCO2)C=C1
Title of publication	Highly practical catalytic asymmetric 1,4-addition of arylboronic acids in water using new hydrophilic chiral bicyclo[3.3.0] diene ligands.
Authors of publication	Feng, Chen-Guo; Wang, Zhi-Qian; Shao, Cheng; Xu, Ming-Hua; Lin, Guo-Qiang
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	18
Pages of publication	4101 - 4104
a	6.1336 ± 0.0007 Å
b	11.728 ± 0.0014 Å
c	14.5571 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1047.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0564
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0616
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	0.893
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.	1504881.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.	1504881.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504881.cif
42431	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504881 via cif-deposit CGI script.	1504881.cif