Crystallography Open Database

Information card for entry 1505227

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Structure parameters

Formula	C26 H43 N O8
Calculated formula	C26 H43 N O8
SMILES	N1([C@@H]2[C@@H]3C[C@]4(O)[C@](CC[C@H](OC)[C@]24[C@H]2[C@H]4[C@]3(O)C[C@@H]3OC(O[C@]3(C2)[C@@H]4O)(C)C)(COC)C1)CC.O
Title of publication	C19-diterpenoid alkaloids from Aconitum hemsleyanum var. circinatum.
Authors of publication	Gao, Feng; Chen, Qiao-Hong; Wang, Feng-Peng
Journal of publication	Journal of natural products
Year of publication	2007
Journal volume	70
Journal issue	5
Pages of publication	876 - 879
a	9.186 ± 0.0018 Å
b	10.212 ± 0.002 Å
c	54.792 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	5139.9 ± 1.8 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0647
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1391
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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.	1505227.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.	1505227.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505227.cif
86280	2013-05-21	smi/1 Adding SMILES in subdir 1 of truly chiral compounds.	1505227.cif
45436	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505227 via cif-deposit CGI script.	1505227.cif