Crystallography Open Database

Information card for entry 2022279

2022278 << 2022279 >> 2022280

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Structure parameters

Chemical name	(2<i>R</i>,3<i>S</i>)-1,2,3,4-Tetrahydronaphthalene-2,3-diyl bis(3,4,5-trifluorobenzoate)
Formula	C24 H14 F6 O4
Calculated formula	C24 H14 F6 O4
SMILES	O(C(=O)c1cc(F)c(F)c(F)c1)[C@@H]1[C@H](OC(=O)c2cc(F)c(F)c(F)c2)Cc2c(C1)cccc2
Title of publication	Dibenzoate esters of <i>cis</i>-tetralin-2,3-diol as analogs of (‒)-epigallocatechin gallate: synthesis and crystal structure of anticancer drug candidates
Authors of publication	Rutherford, Ryan Noboru; Ura, Shinji; Chan, Tak-Hang; Fukumoto, Kozo; Nishioka, Takanori; Renzetti, Andrea
Journal of publication	Acta Crystallographica Section C
Year of publication	2020
Journal volume	76
Journal issue	12
a	30.399 ± 0.01 Å
b	9.176 ± 0.003 Å
c	14.994 ± 0.005 Å
α	90°
β	97.204 ± 0.004°
γ	90°
Cell volume	4149 ± 2 Å³
Cell temperature	193.4 K
Ambient diffraction temperature	193.4 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
259242 (current)	2020-11-25	cif/ hkl/ Adding structures of 2022277, 2022278, 2022279, 2022280, 2022281, 2022282 via cif-deposit CGI script.	2022279.cif 2022279.hkl