Crystallography Open Database

Information card for entry 1551644

Preview

Coordinates	1551644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H13 Cl F N O2
Calculated formula	C10 H13 Cl F N O2
SMILES	O1COc2c1cc(c(c2)F)CC([NH3+])C.[Cl-]
Title of publication	Crystal Structure of a Fluoro Analogue of 3,4-(Methylenedioxy)amphetamine
Authors of publication	Guillon, Jean; Pinaud, Noël; Marchivie, Mathieu; Ronga, Luisa; Benazzouz, Abdelhamid; Moreau, Stéphane
Journal of publication	X-ray Structure Analysis Online
Year of publication	2015
Journal volume	31
Pages of publication	23
a	24.679 ± 0.004 Å
b	9.873 ± 0.004 Å
c	9.253 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2254.5 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0993
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1479
Weighted residual factors for all reflections included in the refinement	0.173
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291310 (current)	2024-04-22	Updated bibliographic information in entry 1551644.	1551644.cif
216255	2019-06-20	cif/ Adding structures of 1551644 via cif-deposit CGI script.	1551644.cif