Crystallography Open Database

Information card for entry 1546754

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Structure parameters

Formula	C26 H32 N2 O3
Calculated formula	C26 H32 N2 O3
SMILES	N1(C[C@@H]([C@H](CC1)[C@@H](CC(=O)OC)CCc1ccccc1)C#N)Cc1ccc(cc1)OC
Title of publication	Enantioselective N-heterocyclic carbene-catalyzed nucleophilic dearomatization of alkyl pyridiniums
Authors of publication	Flanigan, Darrin M.; Rovis, Tomislav
Journal of publication	Chem. Sci.
Year of publication	2017
a	6.2718 ± 0.0001 Å
b	14.7186 ± 0.0001 Å
c	24.2813 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2241.46 ± 0.04 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.0296
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0743
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546754.cif
199504	2017-08-04	cif/ Adding structures of 1546754 via cif-deposit CGI script.	1546754.cif