Crystallography Open Database

Information card for entry 4026670

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Structure parameters

Formula	C17 H19 N O5
Calculated formula	C17 H19 N O5
SMILES	N1(CC[C@H]2C[C@H]([C@H]3[C@@H]([C@@H]12)c1cc2OCOc2cc1C(=O)O3)O)C
Title of publication	Structure of the Lycorinine Alkaloid Nobilisitine A
Authors of publication	Brett D. Schwartz; Lorenzo V. White; Martin G. Banwell; Anthony C. Willis
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	8560 - 8563
a	7.2268 ± 0.0003 Å
b	9.4022 ± 0.0003 Å
c	22.4907 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1528.19 ± 0.1 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.0444
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for all reflections	0.0811
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	0.9969
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026670.cif
178445	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/66.	4026670.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026670.cif
39872	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026670 via cif-deposit CGI script.	4026670.cif