Crystallography Open Database

Information card for entry 1546318

Preview

Coordinates	1546318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H22 N2 O2
Calculated formula	C15 H22 N2 O2
SMILES	O=C1N2CCCC[C@H]2[C@@H]2C(=O)N3CCCC[C@H]3[C@H]1C2
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	6.08925 ± 0.00015 Å
b	10.1967 ± 0.0002 Å
c	21.7891 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1352.89 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0436
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
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
200754 (current)	2017-09-12	cif/ Updating files of 1546317, 1546318, 1546319 Original log message: Adding full bibliography for 1546317--1546319.cif.	1546318.cif
197827	2017-06-15	cif/ Adding structures of 1546318 via cif-deposit CGI script.	1546318.cif