Crystallography Open Database

Information card for entry 2014083

2014082 << 2014083 >> 2014084

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Structure parameters

Chemical name	1-tert-butoxycarbonyl-2-phenylpyrrolidine-2-carboxylic acid
Formula	C16 H21 N O4
Calculated formula	C16 H21 N O4
SMILES	O=C(N1CCCC1(C(=O)O)c1ccccc1)OC(C)(C)C
Title of publication	1,2,5-Substituted derivatives of 2-phenylpyrrolidine
Authors of publication	Tamazyan, Rafael; Karapetyan, Harutyun; Martirisyan, Ashot; Martirosyan, Vahan; Harutyunyan, Gohar; Gasparyan, Sahak
Journal of publication	Acta Crystallographica Section C
Year of publication	2004
Journal volume	60
Journal issue	6
Pages of publication	o390 - o392
a	19.309 ± 0.004 Å
b	6.421 ± 0.0013 Å
c	13.735 ± 0.003 Å
α	90°
β	113.2 ± 0.03°
γ	90°
Cell volume	1565.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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