Crystallography Open Database

Information card for entry 1546142

Preview

Coordinates	1546142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 N4 O5
Calculated formula	C20 H30 N4 O5
SMILES	N1C(=O)[C@@H]2C3=C(N[C@](O)([C@@H](NC(=O)C=C[C@@H](O)CC[C@@H]1C)C)C2)C[C@@H](NC3=O)C
Title of publication	Gunnilactams A-C, Macrocyclic Tetralactams from the Mycelial Culture of the Entomogenous Fungus Paecilomyces gunnii.
Authors of publication	Zheng, Yongbiao; Zhang, Jiyan; Wei, Liufeng; Shi, Mianmian; Wang, Jifeng; Huang, Jianzhong
Journal of publication	Journal of natural products
Year of publication	2017
Journal volume	80
Journal issue	6
Pages of publication	1935 - 1938
a	9.8604 ± 0.0016 Å
b	12.364 ± 0.002 Å
c	15.752 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1920.4 ± 0.6 Å³
Ambient diffraction temperature	273.15 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	0.0772
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.2019
Weighted residual factors for all reflections included in the refinement	0.2041
Goodness-of-fit parameter for all reflections included in the refinement	1.0153
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1546142.cif
198421	2017-07-05	cif/ Updating files of 1546142, 1546143 Original log message: Adding full bibliography for 1546142--1546143.cif.	1546142.cif
197086	2017-06-01	cif/ Adding structures of 1546142 via cif-deposit CGI script.	1546142.cif