Crystallography Open Database

Information card for entry 1503678

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Structure parameters

Formula	C17 H19 N O4
Calculated formula	C17 H19 N O4
SMILES	N12C[C@@H](c3cc4OCOc4cc3C1)[C@]1(O)C=C[C@@H](OC)C[C@H]21
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	10.074 ± 0.005 Å
b	10.771 ± 0.003 Å
c	13.494 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1464.2 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503678.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.	1503678.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503678.cif
38976	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503677, 1503678 via cif-deposit CGI script.	1503678.cif