Crystallography Open Database

Information card for entry 1565523

Preview

Coordinates	1565523.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1S,3aR,4S,6aS)-4-(6-methoxybenzo[d][1,3]dioxol-5-yl)dihydro-1H,3H-furo[3,4-c]furan-1,6a(6H)-diol
Formula	C14 H16 O7
Calculated formula	C14 H16 O7
SMILES	O1COc2c1cc(c(OC)c2)[C@@H]1OC[C@]2(O)[C@H]1CO[C@H]2O.O1COc2c1cc(c(OC)c2)[C@H]1OC[C@@]2(O)[C@@H]1CO[C@@H]2O
Title of publication	Total Synthesis and Anti-Tobacco Mosaic Virus Activity of the Furofuran Lignan (±)-Phrymarolin II and Its Analogues.
Authors of publication	Chi, Yuan; Zhou, Huan; He, Hong-Wei; Ma, Yi-Dan; Li, Bo; Xu, Dan; Gao, Jin-Ming; Xu, Gong
Journal of publication	Journal of natural products
Year of publication	2021
Journal volume	84
Journal issue	11
Pages of publication	2937 - 2944
a	20.2746 ± 0.0007 Å
b	5.3528 ± 0.0002 Å
c	11.9234 ± 0.0004 Å
α	90°
β	95.579 ± 0.001°
γ	90°
Cell volume	1287.87 ± 0.08 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271101 (current)	2021-12-04	cif/ Adding structures of 1565523 via cif-deposit CGI script.	1565523.cif