Crystallography Open Database

Information card for entry 1506159

Preview

Coordinates	1506159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 N O4
Calculated formula	C16 H19 N O4
SMILES	O[C@@]12C[C@H](OC1=C(C(=O)c1cnc(cc21)C)C)C(O)(C)C.O[C@]12C[C@@H](OC1=C(C(=O)c1cnc(cc21)C)C)C(O)(C)C
Title of publication	Chaetoindicins A-C, three isoquinoline alkaloids from the fungus Chaetomium indicum.
Authors of publication	Li, Guo-You; Li, Bo-Gang; Yang, Tao; Liu, Guang-Ye; Zhang, Guo-Lin
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	16
Pages of publication	3613 - 3615
a	8.777 ± 0.001 Å
b	13.634 ± 0.002 Å
c	12.888 ± 0.002 Å
α	90°
β	109.04 ± 0.01°
γ	90°
Cell volume	1457.9 ± 0.4 Å³
Cell temperature	287 ± 2 K
Ambient diffraction temperature	287 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0727
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	0.945
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506159.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506159.cif
48047	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506159 via cif-deposit CGI script.	1506159.cif