Crystallography Open Database

Information card for entry 4518917

Preview

Coordinates	4518917.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-nitrobenzyl ((2S,3S,4S,6R)-6-((tert-butyldimethylsilyl)oxy)-3-(((2S,4S,5R,6S)-4-((tert-butyldimethylsilyl)oxy)-4,6-dimethyl-5-((((4-nitrobenzyl)oxy)carbonyl)amino)tetrahydro-2H-pyran-2-yl)oxy)-2,4-dimethyltetrahydro-2H-pyran-4-yl)carbamate
Formula	C42 H66 N4 O13 Si2
Calculated formula	C42 H66 N4 O13 Si2
SMILES	[Si](O[C@]1(C[C@@H](O[C@H]([C@H]1NC(=O)OCc1ccc(N(=O)=O)cc1)C)O[C@H]1[C@@](NC(=O)OCc2ccc(N(=O)=O)cc2)(C[C@H](O[C@H]1C)O[Si](C)(C)C(C)(C)C)C)C)(C)(C)C(C)(C)C
Title of publication	Synthesis and Cytotoxic Evaluation of Arimetamycin A and Its Daunorubicin and Doxorubicin Hybrids
Authors of publication	Huseman, Eric D.; Byl, Jo Ann W.; Chapp, Scott M.; Schley, Nathan D.; Osheroff, Neil; Townsend, Steven D.
Journal of publication	ACS Central Science
Year of publication	2021
a	8.02112 ± 0.00011 Å
b	11.95004 ± 0.00014 Å
c	24.8127 ± 0.0004 Å
α	90°
β	94.4773 ± 0.0013°
γ	90°
Cell volume	2371.11 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267721 (current)	2021-07-24	cif/ Adding structures of 4518917 via cif-deposit CGI script.	4518917.cif