Crystallography Open Database

Information card for entry 4026862

Preview

Coordinates	4026862.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 Cl O4
Calculated formula	C23 H25 Cl O4
SMILES	Clc1ccc([C@H]2C(=CC[C@H]2C(OCC)OCC)C(=O)Oc2ccccc2)cc1
Title of publication	Enantio- and Diastereoselective Organocatalytic α-Alkylation of Aldehydes with 3-Substituted 2-(Bromomethyl)acrylates
Authors of publication	Jacqueline Jiménez; Aitor Landa; Aitziber Lizarraga; Miguel Maestro; Antonia Mielgo; Mikel Oiarbide; Irene Velilla; Claudio Palomo
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	747 - 753
a	12.4209 ± 0.0013 Å
b	5.64 ± 0.0007 Å
c	14.3079 ± 0.0016 Å
α	90°
β	96.562 ± 0.008°
γ	90°
Cell volume	995.8 ± 0.2 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	0.106
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	0.905
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
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026862.cif
80916	2013-04-11	cif/ Adding structures of 4026862 via cif-deposit CGI script.	4026862.cif