Crystallography Open Database

Information card for entry 4517148

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Structure parameters

Formula	C17 H21 N O2
Calculated formula	C17 H21 N O2
SMILES	O=C(OC)C1=CN([C@](C=C1)(c1cc(cc(c1)C)C)C)C
Title of publication	Enantioselective Synthesis of Dihydropyridines Containing Quaternary Stereocenters Through Dearomatization of Pyridinium Salts
Authors of publication	Robinson, Donovan J.; Spurlin, Sean P.; Gorden, John D.; Karimov, Rashad R.
Journal of publication	ACS Catalysis
Year of publication	2019
Pages of publication	51
a	6.3498 ± 0.0003 Å
b	10.024 ± 0.0004 Å
c	11.8562 ± 0.0005 Å
α	90°
β	98.403 ± 0.001°
γ	90°
Cell volume	746.55 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517148.cif
243787	2019-11-28	cif/ Adding structures of 4517148 via cif-deposit CGI script.	4517148.cif