Crystallography Open Database

Information card for entry 7160729

Preview

Coordinates	7160729.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	OTP-N-mU-1
Chemical name	OTP-N-mU-1
Formula	C12.05 H18.4 Cl1.05 N4.35 O5 P S2
Calculated formula	C12.05 H18.4 Cl1.05 N4.35 O5 P S2
Title of publication	Morpholino-based phosphorothioate analogs <i>via</i> oxathiaphospholane chemistry: synthesis, structural insights and stability.
Authors of publication	Jastrzębska, Katarzyna; Szymańska, Agata; Pawlak, Tomasz; Dolot, Rafał
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
a	17.0836 ± 0.0003 Å
b	7.2277 ± 0.0001 Å
c	17.8604 ± 0.0003 Å
α	90°
β	112.621 ± 0.002°
γ	90°
Cell volume	2035.66 ± 0.06 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1585
Weighted residual factors for all reflections included in the refinement	0.1637
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
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
302105 (current)	2025-09-11	cif/ Adding structures of 7160729 via cif-deposit CGI script.	7160729.cif