Crystallography Open Database

Information card for entry 4507749

Preview

Coordinates	4507749.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Hup Form 2
Formula	C15 H18 N2 O
Calculated formula	C15 H19 N2 O
SMILES	O=c1[nH]c2C[C@@H]3C=C(C)C[C@@](/C3=C/C)(c2cc1)N
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	16.6256 ± 0.0016 Å
b	12.5308 ± 0.0013 Å
c	21.002 ± 0.002 Å
α	90°
β	109.391 ± 0.006°
γ	90°
Cell volume	4127.2 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1243
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1544
Weighted residual factors for all reflections included in the refinement	0.1877
Goodness-of-fit parameter for all reflections included in the refinement	0.948
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4507749.cif
85660	2013-05-07	cif/ Adding structures of 4507749 via cif-deposit CGI script.	4507749.cif