Crystallography Open Database

Information card for entry 1508365

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Structure parameters

Formula	C21 H24 N2 O5
Calculated formula	C21 H24 N2 O5
SMILES	C(OC(=O)N[C@H](C(=O)N[C@H](C(=O)OC)Cc1ccccc1)C)c1ccccc1
Title of publication	Crystal Structure of the N-Benzyloxycarbonyl-alanyl-phenylalanyl-methyl Ester: The Importance of the H-Bonding Pattern
Authors of publication	Alfonso, Ignacio; Bolte, Michael; Burguete, M. Isabel; Luis, Santiago V.
Journal of publication	Crystals
Year of publication	2011
Journal volume	1
Journal issue	3
Pages of publication	163 - 170
a	5.0655 ± 0.0006 Å
b	8.4614 ± 0.0008 Å
c	46.856 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2008.3 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.091
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0603
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	0.73
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508365.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508365.cif
132087	2015-02-19	cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'.	1508365.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508365.cif
68798	2012-11-20	cif/ Adding structures of 1508365 via cif-deposit CGI script.	1508365.cif