Crystallography Open Database

Information card for entry 1553260

Preview

Coordinates	1553260.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 F2 N3 O2
Calculated formula	C16 H20 O5
SMILES	Oc1cc2C[C@@H](OC(=O)c2c(O)c1)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	7.5165 ± 0.0016 Å
b	8.0959 ± 0.0017 Å
c	24.661 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	1500.7 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0461
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.301
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234020 (current)	2019-11-23	cif/ Adding structures of 1553260 via cif-deposit CGI script.	1553260.cif