Crystallography Open Database

Information card for entry 2241087

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Structure parameters

Chemical name	[(2<i>S</i>,3<i>R</i>)-3-Hydroxy-3-phenylbutan-2-yl]pyrrolidinium chloride
Formula	C14 H22 Cl N O
Calculated formula	C14 H22 Cl N O
SMILES	c1(ccccc1)[C@](C)([C@H](C)[NH+]1CCCC1)O.[Cl-]
Title of publication	Crystal structure of [(2<i>S</i>,3<i>R</i>)-3-hydroxy-3-phenylbutan-2-yl]pyrrolidinium chloride
Authors of publication	Kandhaswamy, Abirami; Meena, K.S.; Deepa, S.; Murugavel, S.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	10
Pages of publication	o758
a	7.3912 ± 0.0014 Å
b	9.7002 ± 0.0017 Å
c	19.727 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1414.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181911 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10.	2241087.cif 2241087.hkl
158341	2015-09-26	cif/ hkl/ Adding structures of 2241087 via cif-deposit CGI script.	2241087.cif 2241087.hkl