Crystallography Open Database

Information card for entry 7155289

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Structure parameters

Formula	C18 H24 Cl N3 O2 S
Calculated formula	C18 H24 Cl N3 O2 S
SMILES	Clc1cc(NC(=O)NCCSCc2oc(cc2)CN(C)C)ccc1C
Title of publication	Synthesis of HIV-1 capsid protein assembly inhibitor (CAP-1) and its analogues based on a biomass approach
Authors of publication	Romashov, Leonid V.; Ananikov, Valentine P.
Journal of publication	Org. Biomol. Chem.
Year of publication	2016
a	38.822 ± 0.008 Å
b	4.592 ± 0.0009 Å
c	10.705 ± 0.002 Å
α	90°
β	99.08 ± 0.03°
γ	90°
Cell volume	1884.5 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.9699 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155289.cif
186874	2016-10-01	cif/ Adding structures of 7155289 via cif-deposit CGI script.	7155289.cif