Crystallography Open Database

Information card for entry 4114336

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Structure parameters

Formula	C48 H53 F6 N4 O4 P
Calculated formula	C48 H53 F6 N4 O4 P
SMILES	[P](F)(F)(F)(F)(F)[F-].O1C(=N[C@H](C1)c1ccccc1)Cc1c(c(c(c(c1C)CC1OC[C@@H](N=1)c1ccccc1)C)CC1OC[C@@H](N=1)c1ccccc1)C.O[C@H](c1ccccc1)[C@@H]([NH3+])C
Title of publication	Crucial Role of Three-Center Hydrogen Bonding in a Challenging Chiral Molecular Recognition
Authors of publication	Sung-Gon Kim; Kyung-Hyun Kim; Young Kook Kim; Seung Koo Shin; Kyo Han Ahn
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	13819 - 13824
a	10.9999 ± 0.0003 Å
b	12.3577 ± 0.0002 Å
c	16.7301 ± 0.0003 Å
α	90°
β	93.935 ± 0.001°
γ	90°
Cell volume	2268.82 ± 0.08 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0917
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1434
Weighted residual factors for all reflections included in the refinement	0.165
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4114336.cif
178914	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/43.	4114336.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114336.cif
67633	2012-10-01	cif/ Adding structures of 4114336 via cif-deposit CGI script.	4114336.cif