Crystallography Open Database

Information card for entry 1559049

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Structure parameters

Formula	C18 H14 Cl N O
Calculated formula	C18 H14 Cl N O
SMILES	c1cc(ccc1/C(=C/C)n1c(=O)ccc2ccccc12)Cl
Title of publication	Asymmetric allylic substitution–isomerization to axially chiral enamides via hydrogen-bonding assisted central-to-axial chirality transfer
Authors of publication	Sun, Chao; Qi, Xiaotian; Min, Xiao-Long; Bai, Xue-Dan; Liu, Peng; He, Ying
Journal of publication	Chemical Science
Year of publication	2020
a	7.1789 ± 0.0009 Å
b	8.6698 ± 0.0011 Å
c	24.751 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1540.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1141
Residual factor for significantly intense reflections	0.0874
Weighted residual factors for significantly intense reflections	0.1737
Weighted residual factors for all reflections included in the refinement	0.1863
Goodness-of-fit parameter for all reflections included in the refinement	1.169
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559049.cif
256330	2020-09-11	cif/ Adding structures of 1559049, 1559050 via cif-deposit CGI script.	1559049.cif