Crystallography Open Database

Information card for entry 1529285

Preview

Coordinates	1529285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H25 N O4
Calculated formula	C18 H25 N O4
SMILES	O=C1C[C@@H](C[C@H]2CC(=O)[C@H]3[C@@]12C[C@H]1[C@@H]3CCN(C1)C(=O)OC)C
Title of publication	Exceedingly Concise and Elegant Synthesis of (+)-Paniculatine, (-)-Magellanine, and (+)-Magellaninone.
Authors of publication	Lin, Kuo-Wei; Ananthan, Bakthavachalam; Tseng, Sheng-Fang; Yan, Tu-Hsin
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	3938 - 3940
a	8.5383 ± 0.0005 Å
b	7.6057 ± 0.0004 Å
c	12.8523 ± 0.0008 Å
α	90°
β	104.589 ± 0.007°
γ	90°
Cell volume	807.71 ± 0.09 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 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	0.0517
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0666
Weighted residual factors for all reflections included in the refinement	0.0686
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529285.cif
154770	2015-09-06	cif/ Updating files of 1529283, 1529284, 1529285 Original log message: Adding full bibliography for 1529283--1529285.cif.	1529285.cif
152529	2015-07-25	cif/ Adding structures of 1529285 via cif-deposit CGI script.	1529285.cif