Crystallography Open Database

Information card for entry 4128120

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Structure parameters

Formula	C31 H48 Br N O5
Calculated formula	C31 H48 Br N O5
SMILES	Brc1ccc(C(=O)O[C@@H]2[C@H](C[C@@H]([C@H](OC(=O)[C@@H](NC(=O)CCCCCCC2)C(C)C)[C@@H](C)CC)C)C)cc1
Title of publication	Dysoxylactam A: A Macrocyclolipopeptide Reverses P-Glycoprotein-Mediated Multidrug Resistance in Cancer Cells.
Authors of publication	Liu, Cui-Ping; Xie, Cheng-Ying; Zhao, Jin-Xin; Ji, Kai-Long; Lei, Xin-Xiang; Sun, Han; Lou, Li-Guang; Yue, Jian-Min
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	17
Pages of publication	6812 - 6816
a	4.9802 ± 0.0006 Å
b	22.13 ± 0.003 Å
c	28.504 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3141.5 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0987
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.0553
Weighted residual factors for all reflections included in the refinement	0.0648
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4128120.cif
221250	2019-11-03	cif/ Adding structures of 4128120 via cif-deposit CGI script.	4128120.cif