Crystallography Open Database

Information card for entry 2022278

2022277 << 2022278 >> 2022279

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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-trimethoxybenzoate)
Formula	C30 H32 O10
Calculated formula	C30 H32 O10
SMILES	O(c1cc(cc(OC)c1OC)C(=O)O[C@@H]1Cc2c(cccc2)C[C@@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1)C
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	12.147 ± 0.008 Å
b	20.697 ± 0.013 Å
c	12.702 ± 0.009 Å
α	90°
β	117.432 ± 0.005°
γ	90°
Cell volume	2834 ± 3 Å³
Cell temperature	193.4 K
Ambient diffraction temperature	193.4 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1139
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1635
Goodness-of-fit parameter for all reflections included in the refinement	1.154
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.	2022278.cif 2022278.hkl