Crystallography Open Database

Information card for entry 7229652

Preview

Coordinates	7229652.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N2 O4 S
Calculated formula	C20 H19 N2 O4 S
SMILES	N12C(=O)C(=C\c3ccccc3)/NC(=O)[C@]1(SC)Cc1c2c(O)ccc1.OC
Title of publication	Antimicrobial alkaloids produced by the mangrove endophyte Penicillium brocae MA-231 using the OSMAC approach
Authors of publication	Meng, Ling-Hong; Li, Xiao-Ming; Liu, Yang; Xu, Gang-Ming; Wang, Bin-Gui
Journal of publication	RSC Advances
Year of publication	2017
Journal volume	7
Journal issue	87
Pages of publication	55026
a	8.2444 ± 0.0004 Å
b	9.9359 ± 0.0004 Å
c	11.8715 ± 0.0006 Å
α	90°
β	110.077 ± 0.003°
γ	90°
Cell volume	913.37 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0407
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203969 (current)	2017-12-05	cif/ Adding structures of 7229650, 7229651, 7229652, 7229653 via cif-deposit CGI script.	7229652.cif