Crystallography Open Database

Information card for entry 1515992

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Structure parameters

Formula	C46 H52 N4 O18
Calculated formula	C46 H52 N4 O18
SMILES	C/C1=C\C[C@H](O)c2cc(O)cc3c2[C@@](Nc2ccccc2C(=O)O)(C(=O)/C=C/C(=C/C[C@@H](c2c4[C@](C(=O)\C=C1)(Nc1ccccc1C(=O)O)C(=O)Nc4cc(c2)O)O)C)C(=O)N3.O.O.O.O.O.O
Title of publication	Juanlimycins A and B, Ansamycin Macrodilactams from Streptomyces sp.
Authors of publication	Zhang, Juanli; Qian, Zhengyi; Wu, Xingkang; Ding, Yanjiao; Li, Jianfang; Lu, Chunhua; Shen, Yuemao
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	10
Pages of publication	2752 - 2755
a	19.5118 ± 0.0004 Å
b	19.5118 ± 0.0004 Å
c	12.0531 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	3973.97 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	172
Hermann-Mauguin space group symbol	P 64
Hall space group symbol	P 64
Residual factor for all reflections	0.1275
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.1638
Weighted residual factors for all reflections included in the refinement	0.1859
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1515992.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515992.cif
115918	2014-06-05	cif/ Updating files of 1515992 Original log message: Adding full bibliography for 1515992.cif.	1515992.cif
112914	2014-05-06	cif/ Adding structures of 1515992 via cif-deposit CGI script.	1515992.cif