Crystallography Open Database

Information card for entry 1503708

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Structure parameters

Formula	C19 H27 N O6
Calculated formula	C19 H27 N O6
SMILES	C(=C1\C(=O)N([C@H](C1=O)C[C@](O)(C(C)C)C(=O)O)C)(\O)/C=C/C=C/CCC
Title of publication	Harzianic acid, an antifungal and plant growth promoting metabolite from Trichoderma harzianum.
Authors of publication	Vinale, Francesco; Flematti, Gavin; Sivasithamparam, Krishnapillai; Lorito, Matteo; Marra, Roberta; Skelton, Brian W.; Ghisalberti, Emilio L.
Journal of publication	Journal of natural products
Year of publication	2009
Journal volume	72
Journal issue	11
Pages of publication	2032 - 2035
a	6.557 ± 0.0002 Å
b	20.0101 ± 0.0004 Å
c	7.6041 ± 0.0002 Å
α	90°
β	105.323 ± 0.003°
γ	90°
Cell volume	962.24 ± 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	0.0261
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0659
Weighted residual factors for all reflections included in the refinement	0.0662
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1503708.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1503708.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503708.cif
39007	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503708 via cif-deposit CGI script.	1503708.cif