Crystallography Open Database

Information card for entry 2230526

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Structure parameters

Common name	Neoline
Chemical name	(1α,6α,14α,16β)-<i>N</i>-ethyl-6,16- dimethoxy-4-methoxymethylaconitane-1,8,14-triol
Formula	C24 H39 N O6
Calculated formula	C24 H39 N O6
SMILES	COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O
Title of publication	Neoline from <i>Aconitum flavum</i> Hand
Authors of publication	Liu, Wei; Gou, Xiong-Jun; Song, Qin; Chen, Feng-Zheng
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	6
Pages of publication	o1435
a	9.5423 ± 0.0006 Å
b	13.4727 ± 0.0009 Å
c	18.4251 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2368.7 ± 0.3 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	0.0651
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1696
Weighted residual factors for all reflections included in the refinement	0.1768
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
181227 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/05.	2230526.cif 2230526.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2230526.cif 2230526.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2230526.cif 2230526.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.	2230526.cif 2230526.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2230526.cif 2230526.hkl
22560	2011-07-04	hkl/ Adding Fobs files for the recent IUCr data deposition.	2230526.cif 2230526.hkl
22520	2011-07-04	../uploads/cif-deposit/cod/cif Adding structures of 2230526 via cif-deposit CGI script.	2230526.cif