Crystallography Open Database

Information card for entry 4507750

Preview

Coordinates	4507750.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Huperzine A
Formula	C15 H18 N2 O
Calculated formula	C15 H18 N2 O
SMILES	O=c1[nH]c2C[C@@H]3C=C(C)C[C@@](N)(/C3=C/C)c2cc1
Title of publication	New Polymorphs of Huperzine A: Preparation, Structures, and Physicochemical Properties of Anhydrous Crystal Forms
Authors of publication	Zhang, Qi; Lu, Liye; Dai, Wenjuan; Mei, Xuefeng
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	5
Pages of publication	2198
a	26.595 ± 0.005 Å
b	7.5583 ± 0.0013 Å
c	14.652 ± 0.003 Å
α	90°
β	117.28 ± 0.003°
γ	90°
Cell volume	2617.7 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0775
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1544
Weighted residual factors for all reflections included in the refinement	0.1676
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
179613 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77.	4507750.cif
85661	2013-05-07	cif/ Adding structures of 4507750 via cif-deposit CGI script.	4507750.cif