Crystallography Open Database

Information card for entry 1553974

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Structure parameters

Formula	C24 H25 Cl2 N O
Calculated formula	C24 H25 Cl2 N O
SMILES	Clc1cc(C[NH+]2[C@H](C[C@H](O)c3ccccc3)c3ccccc3CC2)ccc1.[Cl-]
Title of publication	Ruthenium-catalyzed dynamic kinetic asymmetric transfer hydrogenation: stereoselective access to syn 2-(1,2,3,4-tetrahydro-1-isoquinolyl)ethanol derivatives
Authors of publication	Zheng, Long-Sheng; Phansavath, Phannarath; Ratovelomanana-Vidal, Virginie
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	8
Pages of publication	1366
a	8.799 ± 0.0004 Å
b	14.7395 ± 0.0006 Å
c	16.0279 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2078.7 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0259
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0677
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1553974.cif
236225	2019-11-24	cif/ Adding structures of 1553974, 1553975 via cif-deposit CGI script.	1553974.cif