Crystallography Open Database

Information card for entry 1520299

1520298 << 1520299 >> 1520300

Preview

Coordinates	1520299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 I O3
Calculated formula	C22 H23 I O3
SMILES	I[C@H]1[C@@H](OC(=O)CC)C[C@@H](O[C@@H]1c1ccccc1)/C=C/c1ccccc1
Title of publication	Highly Enantioselective Acylation of Acyclic Meso 1,3-Diols through Synergistic Isothiourea-Catalyzed Desymmetrization/Chiroablative Kinetic Resolution.
Authors of publication	Merad, Jérémy; Borkar, Prashant; Bouyon Yenda, Tracy; Roux, Christèle; Pons, Jean-Marc; Parrain, Jean-Luc; Chuzel, Olivier; Bressy, Cyril
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	9
Pages of publication	2118 - 2121
a	5.7232 ± 0.0004 Å
b	10.8546 ± 0.001 Å
c	32.913 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2044.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0749
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1674
Weighted residual factors for all reflections included in the refinement	0.1916
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204128 (current)	2017-12-10	cif/1/ Updating space group information in entries 1514130, 1516771, 1517310, 1520299, 1520531, 1520575, 1520576, 1545209, 1545210, 1547017, 1547018, 1547824, 1547886, 1548185, 1548240.	1520299.cif
138025	2015-06-05	cif/ Adding structures of 1520299 via cif-deposit CGI script.	1520299.cif