Crystallography Open Database

Information card for entry 1558936

Preview

Structure parameters

Formula	C24 H21 N3 O3
Calculated formula	C24 H21 N3 O3
SMILES	O=C1N(/C=C/c2ccccc2)[C@](OC)(n2c1cc1c(n(c3c1cccc3)C)c2=O)C
Title of publication	Bioactive Alkaloids from the Actinomycete Actinoalloteichus sp. ZZ1866
Authors of publication	Qin, Le; Yi, Wenwen; Lian, Xiao-Yuan; Zhang, Zhizhen
Journal of publication	Journal of Natural Products
Year of publication	2020
a	6.30648 ± 0.00011 Å
b	11.9372 ± 0.0002 Å
c	26.4614 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1992.06 ± 0.06 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.0314
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
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.	1558936.cif
255765	2020-09-01	cif/ Adding structures of 1558936 via cif-deposit CGI script.	1558936.cif