Crystallography Open Database

Information card for entry 2227839

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Structure parameters

Common name	hypaconitine
Chemical name	8β-Acetoxy-14α-benzoyloxy-<i>N</i>-methyl-13β,15α-dihydroxy- 1α,6α,16β-trimethoxy-4β-(methoxymethyl)aconitane
Formula	C33 H45 N O10
Calculated formula	C33 H45 N O10
SMILES	COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC(=O)C)OC
Title of publication	8β-Acetoxy-14α-benzoyloxy-<i>N</i>-methyl-13β,15α-dihydroxy-1α,6α,16β-trimethoxy-4β-(methoxymethyl)aconitane: hypaconitine isolated from `fuzi'
Authors of publication	Zheng, Ling-Li; Li, Yan; Zi, Tie-Ying; Yuan, Ming-Yong
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	11
Pages of publication	o2787 - o2788
a	12.457 ± 0.002 Å
b	15.689 ± 0.003 Å
c	15.771 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3082.3 ± 1 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0387
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0834
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181199 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/78.	2227839.cif 2227839.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2227839.cif 2227839.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2227839.cif 2227839.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2227839.cif 2227839.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2227839.cif 2227839.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2227839.cif 2227839.hkl
4876	2010-12-18	../uploads/cif-deposit/cod/cif Adding structures of 2227839 via cif-deposit CGI script.	2227839.cif