Crystallography Open Database

Information card for entry 1551103

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Coordinates	1551103.cif
Original IUCr paper	HTML

Structure parameters

Formula	C8 H19 N O3
Calculated formula	C8 H19 N O3
Title of publication	Plasticity in zwitterionic drugs: the bending properties of Pregabalin and Gabapentin and their hydrates
Authors of publication	Khandavilli, U. B. Rao; Lusi, Matteo; Frawley, Patrick J.
Journal of publication	IUCrJ
Year of publication	2019
Journal volume	6
Journal issue	4
a	9.6559 ± 0.0002 Å
b	29.8416 ± 0.0006 Å
c	30.1248 ± 0.0007 Å
α	90°
β	98.54 ± 0.001°
γ	90°
Cell volume	8584.1 ± 0.3 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	0.0641
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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