Crystallography Open Database

Information card for entry 7240553

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Structure parameters

Common name	mesaconitine
Formula	C33 H45 N O11
Calculated formula	C33 H45 N O11
SMILES	N1([C@H]2[C@]34[C@H]5[C@@H]6[C@@H](OC(=O)c7ccccc7)[C@@](O)([C@@H](OC)[C@H](O)[C@]6(OC(=O)C)[C@H]2[C@H](OC)[C@@H]3[C@](COC)(C1)[C@H](O)C[C@@H]4OC)C5)C
Title of publication	The 1α-hydroxy-A-rings of norditerpenoid alkaloids are twisted-boat conformers
Authors of publication	Zeng, Ziyu; Qasem, Ashraf M. A.; Kociok-Köhn, Gabriele; Rowan, Michael G.; Blagbrough, Ian S.
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	32
Pages of publication	18797 - 18805
a	12.70194 ± 0.00013 Å
b	15.37677 ± 0.00017 Å
c	15.55588 ± 0.00017 Å
α	90°
β	90°
γ	90°
Cell volume	3038.29 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 0.1 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	0.0271
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240553.cif
257999	2020-10-06	cif/ Updating files of 7240553, 7240554 Original log message: Adding full bibliography for 7240553--7240554.cif.	7240553.cif
252168	2020-05-19	cif/ Adding structures of 7240553, 7240554 via cif-deposit CGI script.	7240553.cif