Crystallography Open Database

Information card for entry 1553259

Preview

Coordinates	1553259.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 O5
Calculated formula	C16 H20 O5
SMILES	Oc1cc2c(c(O)c1)C(=O)O[C@@H](C2)C[C@@H]1O[C@@H](CCC1)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	7.7904 ± 0.0006 Å
b	11.4929 ± 0.0011 Å
c	16.2869 ± 0.0015 Å
α	90°
β	103.739 ± 0.003°
γ	90°
Cell volume	1416.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
275856 (current)	2022-06-07	cif/1: Fixing Z values and formulae	1553259.cif
234019	2019-11-23	cif/ Adding structures of 1553259 via cif-deposit CGI script.	1553259.cif