Crystallography Open Database

Information card for entry 2204520

2204519 << 2204520 >> 2204521

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Coordinates	2204520.cif
Structure factors	2204520.hkl
Original IUCr paper	HTML

Structure parameters

Common name	N-[(2'-Cyanobiphenyl-4-yl)methyl]-L-valine methyl ester hydrochloride
Chemical name	methyl 2-[(2'-cyanobiphenyl-4-yl)methylammonio]-3-methylbutanoate chloride
Formula	C20 H23 Cl N2 O2
Calculated formula	C20 H23 Cl N2 O2
SMILES	[Cl-].C([NH2+][C@@H](C(C)C)C(=O)OC)c1ccc(cc1)c1c(cccc1)C#N
Title of publication	<i>N</i>-[(2'-Cyanobiphenyl-4-yl)methyl]-<small>L</small>-valine methyl ester hydrochloride: an intermediate in the synthesis of valsartan
Authors of publication	Yathirajan, Hemmige S.; Nagaraj, Basavegowda; Gaonkar, Santhosh L.; Narasegowda, Rajenahally S.; Nagarajab, Padmarajaiah; Prabhuswamy, Basappa; Bolte, Michael
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	11
Pages of publication	o2160 - o2162
a	15.6095 ± 0.0008 Å
b	6.8297 ± 0.0004 Å
c	18.6854 ± 0.0009 Å
α	90°
β	103.739 ± 0.004°
γ	90°
Cell volume	1935.02 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0666
Weighted residual factors for all reflections included in the refinement	0.0681
Goodness-of-fit parameter for all reflections included in the refinement	0.904
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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