Crystallography Open Database

Information card for entry 1513365

Preview

Coordinates	1513365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 N2 O3
Calculated formula	C19 H22 N2 O3
SMILES	C1(=O)[C@@H]2[C@@]3(CC(=O)N4CCC[C@@](C2)(CC)[C@]34O)c2ccccc2N1
Title of publication	Transformations of the 2,7-Seco Aspidosperma Alkaloid Leuconolam, Structure Revision of epi-Leuconolam, and Partial Syntheses of Leuconoxine and Leuconodines A and F.
Authors of publication	Low, Yun-Yee; Hong, Fong-Jiao; Lim, Kuan-Hon; Thomas, Noel F.; Kam, Toh-Seok
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	2
Pages of publication	327 - 338
a	9.6652 ± 0.0005 Å
b	16.1799 ± 0.0009 Å
c	21.1959 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3314.7 ± 0.3 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	0.0409
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0905
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513365.cif
104240	2014-03-10	cif/ Adding structures of 1513365 via cif-deposit CGI script.	1513365.cif