Crystallography Open Database

Information card for entry 1501797

Preview

Coordinates	1501797.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H17 N3 O7
Calculated formula	C12 H17 N3 O7
SMILES	O=C(O)c1c(N/N=C(C(=O)NCC(=O)O)\C)cccc1.O.O
Title of publication	N-hydroxypyridones, phenylhydrazones, and a quinazolinone from Isaria farinosa.
Authors of publication	Ma, Cheng; Li, Yan; Niu, Shubin; Zhang, Hua; Liu, Xingzhong; Che, Yongsheng
Journal of publication	Journal of natural products
Year of publication	2011
Journal volume	74
Journal issue	1
Pages of publication	32 - 37
a	8.933 ± 0.002 Å
b	9.339 ± 0.002 Å
c	9.9444 ± 0.0018 Å
α	116.449 ± 0.007°
β	100.762 ± 0.011°
γ	92.763 ± 0.012°
Cell volume	721.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.1472
Goodness-of-fit parameter for all reflections included in the refinement	1.222
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.	1501797.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501797.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501797.cif
35151	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501797 via cif-deposit CGI script.	1501797.cif