Crystallography Open Database

Information card for entry 4028323

Preview

Coordinates	4028323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H47 Cl2 N2 O7
Calculated formula	C54 H47 Cl2 N2 O7
SMILES	n1(c(c(c2c1c(c(OC)c1[nH]c3c(c21)cccc3OCc1ccccc1)c1ccc(OC)cc1)c1ccc(OC)cc1)C(=O)c1ccc(OC)cc1)CCc1ccc(OC)cc1.ClCCl
Title of publication	Total Synthesis of Dictyodendrins B and E
Authors of publication	Jingjing Liang; Weimin Hu; Pengyu Tao; Yanxing Jia
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	5810 - 5815
a	11.9172 ± 0.0016 Å
b	13.957 ± 0.004 Å
c	14.318 ± 0.002 Å
α	104.652 ± 0.018°
β	97.656 ± 0.014°
γ	90.99 ± 0.02°
Cell volume	2280.3 ± 0.8 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1036
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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