Crystallography Open Database

Information card for entry 1574552

Preview

Coordinates	1574552.cif
Original IUCr paper	HTML

Structure parameters

Common name	3-Chloropropiophenone
Chemical name	3-Chloro-1-phenylpropan-1-one
Formula	C9 H9 Cl O
Calculated formula	C9 H9 Cl O
Title of publication	3-Chloropropiophenone
Authors of publication	Sonneck, Marcel; Spannenberg, Anke; Wohlrab, Sebastian; Peppel, Tim
Journal of publication	IUCrData
Year of publication	2025
Journal volume	10
Journal issue	4
Pages of publication	x250349
a	5.4485 ± 0.0013 Å
b	20.347 ± 0.005 Å
c	7.486 ± 0.0017 Å
α	90°
β	102.123 ± 0.004°
γ	90°
Cell volume	811.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1574552.cif
299465	2025-04-30	cif/ Adding structures of 1574552 via cif-deposit CGI script.	1574552.cif