Crystallography Open Database

Information card for entry 1503272

Preview

Coordinates	1503272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H31 N O6 Si0
Calculated formula	C22 H31 N O6
SMILES	C1(=O)[C@H]([C@@H]([C@@H](COC(=O)C(C)(C)C)N1)Cc1ccc(cc1)OC)C1(C)OCCO1.C1(=O)[C@@H]([C@H]([C@H](COC(=O)C(C)(C)C)N1)Cc1ccc(cc1)OC)C1(C)OCCO1
Title of publication	Di- and trisubstituted γ-lactams via Rh(II)-carbenoid reaction of N-Cα-branched, N-bis(trimethylsilyl)methyl α-diazoamides. Synthesis of (±)-α-allokainic acid.
Authors of publication	Zhang, Bao; Wee, Andrew G. H.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	23
Pages of publication	5386 - 5389
a	21.7453 ± 0.0016 Å
b	18.8909 ± 0.0014 Å
c	21.9832 ± 0.0016 Å
α	90°
β	100.632 ± 0.001°
γ	90°
Cell volume	8875.4 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
176729 (current)	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.	1503272.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	1503272.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503272.cif
37147	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503272 via cif-deposit CGI script.	1503272.cif