Crystallography Open Database

Information card for entry 2019794

2019793 << 2019794 >> 2019795

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Structure parameters

Formula	C11 H16 Cl N O2
Calculated formula	C11 H16 Cl N O2
Title of publication	The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)
Authors of publication	Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.
Journal of publication	Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
Year of publication	2015
Journal volume	71
Journal issue	1
a	9.1478 ± 0.0003 Å
b	6.9826 ± 0.0003 Å
c	17.6799 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1129.31 ± 0.07 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for all reflections	0.081
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.0429
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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