Crystallography Open Database

Information card for entry 4033464

Preview

Coordinates	4033464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 O7
Calculated formula	C22 H20 O7
Title of publication	Synthesis and Computational Studies Demonstrate the Utility of an Intramolecular Styryl Diels-Alder Reaction and Di-t-butylhydroxytoluene Assisted [1,3]-Shift to Construct Anticancer dl-Deoxypodophyllotoxin.
Authors of publication	Saavedra, Diana I.; Rencher, Benjamin D.; Kwon, Doo-Hyun; Smith, Stacey J.; Ess, Daniel H.; Andrus, Merritt B.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	4
Pages of publication	2018 - 2026
a	4.6806 ± 0.0002 Å
b	33.3839 ± 0.0011 Å
c	11.9303 ± 0.0004 Å
α	90°
β	101.048 ± 0.002°
γ	90°
Cell volume	1829.64 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0263
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	0.83
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
227542 (current)	2019-11-12	cif/ Updating files of 4033464, 4033465 Original log message: Adding full bibliography for 4033464--4033465.cif.	4033464.cif
205984	2018-02-01	cif/ Adding structures of 4033464 via cif-deposit CGI script.	4033464.cif