Crystallography Open Database

Information card for entry 1543109

Preview

Coordinates	1543109.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Apocidine A
Formula	C21 H24 N2 O4
Calculated formula	C21 H24 N2 O4
SMILES	O[C@]12OCC[C@@]32[C@@H]2N(CC1)CC[C@@]12C(=C(C(=O)OC)C3)Nc2ccccc12
Title of publication	Ibogan, Aspidosperman, Vincamine, and Bisindole Alkaloids from a Malayan Tabernaemontana corymbosa: Iboga Alkaloids with C-20α Substitution.
Authors of publication	Nge, Choy-Eng; Chong, Kam-Weng; Thomas, Noel F.; 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	5
Pages of publication	1388 - 1399
a	9.0098 ± 0.0006 Å
b	7.1744 ± 0.0005 Å
c	14.3213 ± 0.001 Å
α	90°
β	92.2 ± 0.005°
γ	90°
Cell volume	925.05 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0717
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
183588 (current)	2016-06-17	cif/ Updating files of 1543109, 1543110, 1543111 Original log message: Adding full bibliography for 1543109--1543111.cif.	1543109.cif
182114	2016-04-15	cif/ Adding structures of 1543109 via cif-deposit CGI script.	1543109.cif