Crystallography Open Database

Information card for entry 7247863

Preview

Coordinates	7247863.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	10.2898 ± 0.001 Å
b	6.902 ± 0.0006 Å
c	11.6872 ± 0.0009 Å
α	90°
β	114.772 ± 0.003°
γ	90°
Cell volume	753.65 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0408
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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