Crystallography Open Database

Information card for entry 7159623

Preview

Coordinates	7159623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H37 F2 N O5
Calculated formula	C26 H37 F2 N O5
Title of publication	C(21)-Di- and monofluorinated scaffold for thevinol/orvinol-based opioid receptor ligands.
Authors of publication	Zelentsova, Maria V.; Sandulenko, Irina V.; Ambartsumyan, Asmik A.; Danshina, Anastasia A.; Moiseev, Sergey K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	45
Pages of publication	9091 - 9100
a	9.4825 ± 0.0003 Å
b	12.4436 ± 0.0004 Å
c	19.8848 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2346.34 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0484
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
288901 (current)	2024-01-06	cif/ Updating files of 7159615, 7159616, 7159617, 7159618, 7159619, 7159620, 7159621, 7159622, 7159623, 7159624 Original log message: Adding full bibliography for 7159615--7159624.cif.	7159623.cif
287189	2023-11-01	cif/ Adding structures of 7159615, 7159616, 7159617, 7159618, 7159619, 7159620, 7159621, 7159622, 7159623, 7159624 via cif-deposit CGI script.	7159623.cif