Crystallography Open Database

Information card for entry 1546317

Preview

Coordinates	1546317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H34 Cl N O5 S
Calculated formula	C26 H34 Cl N O5 S
Title of publication	A Two-Directional Synthesis of (+)-β-Isosparteine.
Authors of publication	Al-Saffar, Firas M; Brown, Richard C. D.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	13
Pages of publication	3502 - 3504
a	29.348 ± 0.0019 Å
b	29.348 ± 0.0019 Å
c	5.4131 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	4037.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.2199
Residual factor for significantly intense reflections	0.1018
Weighted residual factors for significantly intense reflections	0.207
Weighted residual factors for all reflections included in the refinement	0.2642
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
200754 (current)	2017-09-12	cif/ Updating files of 1546317, 1546318, 1546319 Original log message: Adding full bibliography for 1546317--1546319.cif.	1546317.cif
197826	2017-06-15	cif/ Adding structures of 1546317 via cif-deposit CGI script.	1546317.cif