Crystallography Open Database

Information card for entry 4127139

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Structure parameters

Formula	C21 H16 Cl F3 N2 O
Calculated formula	C21 H16 Cl F3 N2 O
SMILES	Clc1cc2N([C@H](c3n(c2cc1)ccc3)CCc1ccccc1)C(=O)C(F)(F)F
Title of publication	Molecular Design, Synthesis, and Asymmetric Catalysis of a Hexacoordinated Chiral Phosphate Ion.
Authors of publication	Uraguchi, Daisuke; Sasaki, Hitoshi; Kimura, Yuto; Ito, Takaki; Ooi, Takashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
a	7.2745 ± 0.0015 Å
b	10.702 ± 0.002 Å
c	23.579 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1835.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0425
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	0.968
Diffraction radiation wavelength	0.71075 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.	4127139.cif
206200	2018-02-06	cif/ Adding structures of 4127139 via cif-deposit CGI script.	4127139.cif