Crystallography Open Database

Information card for entry 2240933

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Structure parameters

Formula	C30 H42 N2 O7
Calculated formula	C30 H42 N2 O7
SMILES	[C@@H]1(CC[C@@]2([C@H]3C[C@@H]4[C@@]5([C@@]6([C@H]([C@]13[C@@H]4N(C2)CC)C[C@@H]([C@@H]6OC)[C@H](C5)OC)O)O)OC(=O)c1c(cccc1)N)OC
Title of publication	Crystal structure of <i>N</i>-deacetyllappaconitine
Authors of publication	Shi, Xin-Wei; Lu, Qiang-Qiang; Zhou, Jun-Hui; Cui, Xin-Ai
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	8
Pages of publication	o576 - o577
a	11.709 ± 0.0003 Å
b	13.204 ± 0.0004 Å
c	35.738 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5525.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0455
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2240933.cif 2240933.hkl
181909	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09	2240933.cif 2240933.hkl
152120	2015-07-16	cif/ hkl/ Adding structures of 2240933 via cif-deposit CGI script.	2240933.cif 2240933.hkl