Crystallography Open Database

Information card for entry 1529283

Preview

Structure parameters

Formula	C18 H27 N O4
Calculated formula	C18 H27 N O4
SMILES	O=C1C[C@@H](C[C@H]2C[C@H](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	10.1466 ± 0.0003 Å
b	10.1835 ± 0.0003 Å
c	16.6612 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1721.57 ± 0.08 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 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	0.0684
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1529283.cif
154770	2015-09-06	cif/ Updating files of 1529283, 1529284, 1529285 Original log message: Adding full bibliography for 1529283--1529285.cif.	1529283.cif
152527	2015-07-25	cif/ Adding structures of 1529283 via cif-deposit CGI script.	1529283.cif