Crystallography Open Database

Information card for entry 1552638

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Structure parameters

Common name	Conophylline
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]%10[C@@H](CN(CC7)[C@H]89)O%10)CC)C(=O)OC)Nc6cc5O4)N4CC[C@@]1(c1cc(c(c(c1N2)OC)OC)O)[C@H]34)O)CC)C(=O)OC.O
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	12.1049 ± 0.0003 Å
b	13.7159 ± 0.0003 Å
c	12.5767 ± 0.0003 Å
α	90°
β	106.918 ± 0.002°
γ	90°
Cell volume	1997.74 ± 0.08 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 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	0.0554
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1297
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552638.cif
222161	2019-11-04	cif/ Adding structures of 1552638 via cif-deposit CGI script.	1552638.cif