Crystallography Open Database

Information card for entry 1550505

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Structure parameters

Formula	C19 H24 N4 O12
Calculated formula	C19 H24 N4 O12
SMILES	OC[C@]1(O)Oc2c(NC1=O)c(ccc2)C(=O)OC[C@@H]1NC(=O)[C@]2(N(C1=O)CC(=O)N2C)CO.O.O
Title of publication	Comparative Genome Mining and Heterologous Expression of an Orphan NRPS Gene Cluster Directs the Production of Ashimides
Authors of publication	Shi, Jing; Zeng, Ying Jie; Zhang, Bo; Shao, Fen Li; Chen, Yan-Chi; Xu, Xiang; Sun, Yang; Xu, Qiang; Tan, Ren Xiang; Ge, Hui Ming
Journal of publication	Chemical Science
Year of publication	2019
a	6.9557 ± 0.0008 Å
b	7.4897 ± 0.0008 Å
c	41.571 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2165.7 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 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	0.0495
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
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.	1550505.cif
213241	2019-01-22	cif/ Adding structures of 1550505 via cif-deposit CGI script.	1550505.cif