Crystallography Open Database

Information card for entry 1517924

Preview

Coordinates	1517924.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 N2 O7
Calculated formula	C21 H24 N2 O7
SMILES	O[C@H]([C@]1(O)[C@]2(O[C@]34c5c(N(C)C3=O)cccc5C[C@@H]3[C@H]4[C@@]2(O)N(C1=O)C3(C)C)O)C
Title of publication	Aspergillines A-E, Highly Oxygenated Hexacyclic Indole-Tetrahydrofuran-Tetramic Acid Derivatives from Aspergillus versicolor.
Authors of publication	Zhou, Min; Miao, Ming-Ming; Du, Gang; Li, Xiao-Nian; Shang, Shan-Zhai; Zhao, Wei; Liu, Zhi-Hua; Yang, Guang-Yu; Che, Chun-Tao; Hu, Qiu-Fen; Gao, Xue-Mei
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	5016 - 5019
a	6.1206 ± 0.0002 Å
b	14.3568 ± 0.0004 Å
c	10.8114 ± 0.0003 Å
α	90°
β	97.956 ± 0.001°
γ	90°
Cell volume	940.88 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
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.	1517924.cif
124609	2014-10-06	cif/ Adding structures of 1517924 via cif-deposit CGI script.	1517924.cif