Crystallography Open Database

Information card for entry 1505930

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Structure parameters

Formula	C19 H27 N O3
Calculated formula	C19 H27 N O3
SMILES	c1(ccc2c(c1)cc(c(n2)CCCCC)CCCC)C(=O)O.O
Title of publication	Solid-phase synthesis of oligo(p-benzamide) foldamers.
Authors of publication	König, Hannah M; Abbel, Robert; Schollmeyer, Dieter; Kilbinger, Andreas F. M.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	9
Pages of publication	1819 - 1822
a	10.6889 ± 0.0019 Å
b	7.5335 ± 0.0016 Å
c	22.998 ± 0.004 Å
α	90°
β	101.875 ± 0.009°
γ	90°
Cell volume	1812.3 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1565
Weighted residual factors for all reflections included in the refinement	0.1664
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1505930.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.	1505930.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505930.cif
47859	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505927, 1505928, 1505929, 1505930 via cif-deposit CGI script.	1505930.cif