Crystallography Open Database

Information card for entry 1553257

Preview

Coordinates	1553257.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 O5
Calculated formula	C16 H19.5 O5
SMILES	O1[C@@H](CCC[C@H]1C[C@@H]1OC(=O)c2c(cc(O)cc2O)C1)C
Title of publication	Specific Stereoisomeric Conformations Determine the Drug Potency of Cladosporin Scaffold against Malarial Parasite.
Authors of publication	Das, Pronay; Babbar, Palak; Malhotra, Nipun; Sharma, Manmohan; Jachak, Goraknath R.; Gonnade, Rajesh G.; Shanmugam, Dhanasekaran; Harlos, Karl; Yogavel, Manickam; Sharma, Amit; Reddy, D. Srinivasa
Journal of publication	Journal of medicinal chemistry
Year of publication	2018
Journal volume	61
Journal issue	13
Pages of publication	5664 - 5678
a	6.9288 ± 0.0008 Å
b	7.9172 ± 0.0009 Å
c	52.844 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2898.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.1523
Residual factor for significantly intense reflections	0.1024
Weighted residual factors for significantly intense reflections	0.2016
Weighted residual factors for all reflections included in the refinement	0.2201
Goodness-of-fit parameter for all reflections included in the refinement	1.16
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
300101 (current)	2025-06-17	cif/1: Fixing Z values and formulae	1553257.cif
234017	2019-11-23	cif/ Adding structures of 1553257 via cif-deposit CGI script.	1553257.cif