Crystallography Open Database

Information card for entry 4123025

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Structure parameters

Formula	C21 H24 F3 N O
Calculated formula	C21 H24 F3 N O
SMILES	FC(F)(F)C(=O)N[C@](c1ccccc1)([C@@](c1ccccc1)(C)C(C)C)C
Title of publication	Construction of Multiple, Contiguous Quaternary Stereocenters in Acyclic Molecules by Lithiation-Borylation.
Authors of publication	Watson, Charlotte G.; Balanta, Angelica; Elford, Tim G.; Essafi, Stéphanie; Harvey, Jeremy N.; Aggarwal, Varinder K.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141203101453003
a	7.6822 ± 0.0002 Å
b	13.245 ± 0.0004 Å
c	9.5272 ± 0.0003 Å
α	90°
β	107.126 ± 0.002°
γ	90°
Cell volume	926.42 ± 0.05 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123025.cif
179032	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/30.	4123025.cif
128274	2014-12-06	cif/ Adding structures of 4123025 via cif-deposit CGI script.	4123025.cif