Crystallography Open Database

Information card for entry 1514510

Preview

Coordinates	1514510.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 N O6
Calculated formula	C23 H21 N O6
SMILES	O=N(=O)c1ccc(cc1)C(=O)OC[C@H]1[C@H](O[C@@]2(C=CC(=O)C[C@H]12)C)c1ccccc1
Title of publication	Enantioselective synthesis of hindered cyclic dialkyl ethers via catalytic oxa-Michael/Michael desymmetrization.
Authors of publication	Corbett, Michael T.; Johnson, Jeffrey S.
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2013
Journal volume	4
Journal issue	7
Pages of publication	2828 - 2832
a	16.5029 ± 0.0002 Å
b	7.0004 ± 0.0001 Å
c	17.5337 ± 0.0002 Å
α	90°
β	103.817 ± 0.001°
γ	90°
Cell volume	1967 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0304
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1514510.cif
110166	2014-04-18	cif/ Adding structures of 1514510 via cif-deposit CGI script.	1514510.cif