Crystallography Open Database

Information card for entry 4037478

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Structure parameters

Formula	C30 H42 Cl3 F O6
Calculated formula	C30 H42 Cl3 F O6
SMILES	C1C[C@@H](C[C@@H]2CC[C@@H]3C(=CC(=O)[C@]4([C@H]3C[C@]3([C@@H]4[C@H](C)[C@@]4([C@@H](C[C@H](CO4)C)F)O3)O)C)[C@@]12C)OC(=O)C.C(Cl)(Cl)Cl
Title of publication	Intermolecular Aliphatic C-F···H-C Interaction in the Presence of "Stronger" Hydrogen Bond Acceptors: Crystallographic, Computational, and IR Studies.
Authors of publication	Pitts, Cody Ross; Siegler, Maxime A.; Lectka, Thomas
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	7
Pages of publication	3996 - 4000
a	6.62124 ± 0.00007 Å
b	13.29651 ± 0.00013 Å
c	34.1798 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3009.17 ± 0.06 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0359
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037478.cif
236221	2019-11-24	cif/ Adding structures of 4037478 via cif-deposit CGI script.	4037478.cif