Crystallography Open Database

Information card for entry 7247861

Preview

Coordinates	7247861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 O3 P
Calculated formula	C16 H21 O3 P
Title of publication	Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approach.
Authors of publication	Tichotová, Markéta Christou; Tučková, Lucie; Kocek, Hugo; Růžička, Aleš; Straka, Michal; Procházková, Eliška
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2024
Journal volume	26
Journal issue	3
Pages of publication	2016 - 2024
a	9.9495 ± 0.0002 Å
b	11.559 ± 0.0002 Å
c	26.1562 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3008.13 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0261
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0686
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
289644 (current)	2024-02-04	cif/ Updating files of 7247861, 7247862, 7247863, 7247864 Original log message: Adding full bibliography for 7247861--7247864.cif.	7247861.cif
288300	2023-12-14	cif/ Adding structures of 7247861, 7247862, 7247863, 7247864 via cif-deposit CGI script.	7247861.cif