Crystallography Open Database

Information card for entry 7131779

Preview

Coordinates	7131779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 Cl O4
Calculated formula	C15 H15 Cl O4
SMILES	Clc1cc2[C@H]3[C@@H](C)[C@@](Oc2cc1)(OC=C3)C(=O)OCC
Title of publication	Asymmetric iminium ion-catalyzed conjugate addition of 2-hydroxycinnamaldehydes and 2-oxocarboxylic esters: synthesis of chiral polysubstituted bridged bicyclic ketals.
Authors of publication	Ming, Yong-Chao; Lv, Xue-Jiao; Chen, Ying-Han; Liu, Yan-Kai
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
a	6.0599 ± 0.0008 Å
b	13.909 ± 0.002 Å
c	17.1498 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1445.5 ± 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	0.1241
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1605
Weighted residual factors for all reflections included in the refinement	0.2282
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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
284554 (current)	2023-06-29	cif/ Adding structures of 7131779 via cif-deposit CGI script.	7131779.cif