Crystallography Open Database

Information card for entry 1543789

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Structure parameters

Formula	C29 H36 F6 N3 O S
Calculated formula	C29 H36 F6 N3 O S
SMILES	S=C(N[C@H](C(=O)N1[C@@](c2ccccc2)(CCC1)C)C(C)(C)C)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F.CCCCCC
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	19.631 ± 0.0019 Å
b	12.4696 ± 0.0012 Å
c	14.2862 ± 0.0014 Å
α	90°
β	122.586 ± 0.0014°
γ	90°
Cell volume	2946.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1543789.cif
184876	2016-08-05	cif/ Adding structures of 1543787, 1543788, 1543789, 1543790, 1543791, 1543792 via cif-deposit CGI script.	1543789.cif