Crystallography Open Database

Information card for entry 7204200

7204199 << 7204200 >> 7204201

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Coordinates	7204200.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C27 H35 N3 O4 Si
Calculated formula	C27 H35 N3 O4 Si
SMILES	[Si](O[C@H](c1nc2c(c(=O)n1N(C(=O)C)C(=O)c1ccccc1)cccc2)C(C)C)(C)(C)C(C)(C)C
Title of publication	Kinetic resolution of amines with enantiopure 3-N,N-diacylaminoquinazolin-4(3H)-ones
Authors of publication	Abdullah G. Al-Sehemi; Robert S. Atkinson; John Fawcett
Journal of publication	J. Chem. Soc., Perkin Trans. 1
Year of publication	2002
Journal issue	2
Pages of publication	257 - 274
a	9.649 ± 0.002 Å
b	9.283 ± 0.006 Å
c	15.152 ± 0.005 Å
α	90°
β	96.69 ± 0.01°
γ	90°
Cell volume	1347.9 ± 1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0698
Residual factor for significantly intense reflections	0.045
Weighted residual factors for all reflections	0.0994
Weighted residual factors for significantly intense reflections	0.0883
Goodness-of-fit parameter for all reflections	1.031
Goodness-of-fit parameter for significantly intense reflections	1.05
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
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7204200.cif
180373	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/42.	7204200.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7204200.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7204200.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7204200.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204200.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7204200.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7204200.cif