Crystallography Open Database

Information card for entry 1552639

Preview

Coordinates	1552639.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Conophyllinine
Formula	C44 H52 N4 O11
Calculated formula	C44 H52 N4 O11
SMILES	C12=C(C[C@@]3([C@@H]([C@@H]4[C@@H](c5cc6[C@]78C(=C(C[C@@]9([C@@H]([C@H](CN(CC7)[C@H]89)O)O)CC)C(=O)OC)Nc6cc5O4)N4CC[C@@]1(c1cc(c(c(c1N2)OC)OC)O)[C@H]34)O)CC)C(=O)OC
Title of publication	Conolodinines A-D, Aspidosperma- Aspidosperma Bisindole Alkaloids with Antiproliferative Activity from Tabernaemontana corymbosa.
Authors of publication	Sim, Dawn Su-Yin; Navanesan, Suerialoasan; Sim, Kae-Shin; Gurusamy, Subramaniam; Lim, Siew-Huah; Low, Yun-Yee; Kam, Toh-Seok
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	4
Pages of publication	850 - 858
a	30.7488 ± 0.0004 Å
b	30.7488 ± 0.0004 Å
c	14.4242 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	11810.8 ± 0.3 Å³
Cell temperature	151 ± 2 K
Ambient diffraction temperature	151 ± 2 K
Number of distinct elements	4
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1584
Weighted residual factors for all reflections included in the refinement	0.1616
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
222162 (current)	2019-11-04	cif/ Adding structures of 1552639 via cif-deposit CGI script.	1552639.cif