Crystallography Open Database

Information card for entry 1543788

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Structure parameters

Formula	C16 H22 F N O2
Calculated formula	C16 H22 F N O2
SMILES	C1CC[C@@](c2ccc(cc2)F)(C)N1C(=O)OC(C)(C)C
Title of publication	Conformational Control of Chiral Amido-Thiourea Catalysts Enables Improved Activity and Enantioselectivity.
Authors of publication	Lehnherr, Dan; Ford, David D.; Bendelsmith, Andrew J.; Kennedy, C. Rose; Jacobsen, Eric N.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	13
Pages of publication	3214 - 3217
a	6.3738 ± 0.0004 Å
b	10.3067 ± 0.0007 Å
c	22.7482 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1494.39 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0256
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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
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.	1543788.cif
184876	2016-08-05	cif/ Adding structures of 1543787, 1543788, 1543789, 1543790, 1543791, 1543792 via cif-deposit CGI script.	1543788.cif