Crystallography Open Database

Information card for entry 1513361

Preview

Coordinates	1513361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 Cl2 N2 O3
Calculated formula	C19 H22 N2 O3.33333
SMILES	C1(=O)[C@@H](C[C@]2(CCCN3C(=O)C[C@H]4c5ccccc5N1[C@@]234)CC)O.O
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	7.1721 ± 0.0004 Å
b	26.1619 ± 0.0013 Å
c	27.9882 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	5251.6 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
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	0.1478
Residual factor for significantly intense reflections	0.1079
Weighted residual factors for significantly intense reflections	0.2836
Weighted residual factors for all reflections included in the refinement	0.313
Goodness-of-fit parameter for all reflections included in the refinement	1.903
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.	1513361.cif
104236	2014-03-10	cif/ Adding structures of 1513361 via cif-deposit CGI script.	1513361.cif