Crystallography Open Database

Information card for entry 1504908

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Structure parameters

Formula	C22 H21 N3 O3
Calculated formula	C22 H21 N3 O3
SMILES	n1c(cccc1C)NC(=O)c1ccc(cc1)NCc1ccc(cc1)CC(=O)O
Title of publication	Manipulating replication processes within a dynamic covalent framework.
Authors of publication	del Amo, Vicente; Slawin, Alexandra M. Z.; Philp, Douglas
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	20
Pages of publication	4589 - 4592
a	11.8942 ± 0.0012 Å
b	4.8305 ± 0.0005 Å
c	31.41 ± 0.003 Å
α	90°
β	95.652 ± 0.004°
γ	90°
Cell volume	1795.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1183
Residual factor for significantly intense reflections	0.101
Weighted residual factors for significantly intense reflections	0.2063
Weighted residual factors for all reflections included in the refinement	0.2135
Goodness-of-fit parameter for all reflections included in the refinement	1.235
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.	1504908.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.	1504908.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504908.cif
42452	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504907, 1504908 via cif-deposit CGI script.	1504908.cif