Crystallography Open Database

Information card for entry 7119140

7119139 << 7119140 >> 7119141

Preview

Coordinates	7119140.cif
External links	PubChem

Structure parameters

Formula	C20 H23 N O3
Calculated formula	C20 H23 N O3
SMILES	N1(c2ccccc2[C@@H](O)C[C@H]1c1ccccc1)C(=O)OC(C)(C)C
Title of publication	Gold(I) catalyzed tandem cyclization of propargylic esters to 4-acyloxy-1,2-dihydroquinolines
Authors of publication	Yuan-Ming Sun; Peng Gu; Yu-Ning Gao; Qin Xu; Min Shi
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6942
a	8.6053 ± 0.001 Å
b	11.6403 ± 0.0014 Å
c	17.468 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1749.7 ± 0.4 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	0.0418
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7119140.cif
185777	2016-08-12	cif/ Adding structures of 7119140 via cif-deposit CGI script.	7119140.cif