Crystallography Open Database

Information card for entry 4134184

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Structure parameters

Formula	C22 H19 N O
Calculated formula	C22 H19 N O
SMILES	[C@@H]1(CCCc2oc(cc12)c1ccccc1)c1c[nH]c2c1cccc2
Title of publication	Tethered Counterion-Directed Catalysis: Merging the Chiral Ion-Pairing and Bifunctional Ligand Strategies in Enantioselective Gold(I) Catalysis.
Authors of publication	Zhang, Zhenhao; Smal, Vitalii; Retailleau, Pascal; Voituriez, Arnaud; Frison, Gilles; Marinetti, Angela; Guinchard, Xavier
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	8
Pages of publication	3797 - 3805
a	6.6896 ± 0.0003 Å
b	8.6995 ± 0.0003 Å
c	28.863 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1679.72 ± 0.15 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	0.0326
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0789
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4134184.cif
248702	2020-03-04	cif/ Updating files of 4134182, 4134183, 4134184 Original log message: Adding full bibliography for 4134182--4134184.cif.	4134184.cif
248170	2020-02-15	cif/ Adding structures of 4134184 via cif-deposit CGI script.	4134184.cif