Crystallography Open Database

Information card for entry 1540729

Preview

Coordinates	1540729.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Paucidirinine
Formula	C21 H26 N2 O4
Calculated formula	C21 H26 N2 O4
SMILES	[C@@]123[C@]4(CCN5C(=O)C[C@](C[C@H]1C(=O)OC)(CC2)[C@@H]45)c1ccccc1N3.CO
Title of publication	Aspidofractinine and Eburnane Alkaloids from a North Borneo Kopsia. Ring-Contracted, Additional Ring-Fused, and Paucidactine-Type Aspidofractinine Alkaloids from K. pauciflora.
Authors of publication	Yap, Wai-Sum; Gan, Chew-Yan; Sim, Kae-Shin; Lim, Siew-Huah; Low, Yun-Yee; Kam, Toh-Seok
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	1
Pages of publication	230 - 239
a	6.7581 ± 0.0002 Å
b	11.4548 ± 0.0003 Å
c	23.3157 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1804.93 ± 0.09 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	0.043
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
175792 (current)	2016-02-04	cif/ Updating files of 1540726, 1540727, 1540728, 1540729, 1540730, 1540731 Original log message: Adding full bibliography for 1540726--1540731.cif.	1540729.cif
171767	2015-12-31	cif/ Adding structures of 1540729 via cif-deposit CGI script.	1540729.cif