Crystallography Open Database

Information card for entry 7213170

Preview

Coordinates	7213170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H35 O3 P Si
Calculated formula	C29 H35 O3 P Si
SMILES	P(=O)([C@H]1[C@](O[C@H]2[C@H]1CCCC2)(O[Si](C)(C)C)c1ccccc1)(c1ccccc1)c1ccccc1.P(=O)([C@@H]1[C@@](O[C@@H]2[C@@H]1CCCC2)(O[Si](C)(C)C)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Stereoselective intramolecular acylation of γ′-benzoyloxyphosphine oxides with an internal chlorotrimethylsilane trap: isolation of silylated tetrahedral intermediates
Authors of publication	Feeder, Neil; Hutton, Gordon; Nelson, Adam; Warren, Stuart
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	1999
Journal issue	23
Pages of publication	3413
a	11.761 ± 0.002 Å
b	19.813 ± 0.003 Å
c	23.024 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5365.1 ± 1.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1928
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for all reflections	0.1692
Weighted residual factors for significantly intense reflections	0.1123
Goodness-of-fit parameter for all reflections	0.967
Goodness-of-fit parameter for significantly intense reflections	1.084
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
180462 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/31.	7213170.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.	7213170.cif
95802	2014-01-28	cif/ Adding structures of 7213170, 7213171 via cif-deposit CGI script.	7213170.cif