Crystallography Open Database

Information card for entry 1503677

Preview

Structure parameters

Formula	C17 H17 N O6
Calculated formula	C17 H17 N O6
SMILES	N1([C@H]2[C@]3(O)c4cc5OCOc5cc4C(=O)O[C@@H]3[C@@H](O)C=C2CC1)C
Title of publication	Pancratium canariense as an important source of amaryllidaceae alkaloids.
Authors of publication	Cedrón, Juan C; Oberti, Juan C.; Estévez-Braun, Ana; Ravelo, Angel G.; Del Arco-Aguilar, Marcelino; López, Matías
Journal of publication	Journal of natural products
Year of publication	2009
Journal volume	72
Journal issue	1
Pages of publication	112 - 116
a	8.163 ± 0.004 Å
b	8.22 ± 0.005 Å
c	11.652 ± 0.008 Å
α	100.21 ± 0.11°
β	101.26 ± 0.09°
γ	91.22 ± 0.07°
Cell volume	753.4 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0928
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.1592
Weighted residual factors for all reflections included in the refinement	0.1753
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
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.	1503677.cif
176729	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.	1503677.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503677.cif
38976	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503677, 1503678 via cif-deposit CGI script.	1503677.cif