Crystallography Open Database

Information card for entry 7229653

Preview

Coordinates	7229653.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H25 N O6 S
Calculated formula	C18 H25 N O6 S
SMILES	N12C(=O)[C@](O)([C@](O)([C@@H]1CCC2)c1ccc(O)cc1)CC(=O)C.O=S(C)C
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	5.6325 ± 0.0005 Å
b	7.9186 ± 0.0007 Å
c	10.9501 ± 0.0009 Å
α	88.389 ± 0.002°
β	83.823 ± 0.001°
γ	87.401 ± 0.002°
Cell volume	484.92 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0766
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1553
Weighted residual factors for all reflections included in the refinement	0.1779
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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.	7229653.cif