Crystallography Open Database

Information card for entry 4027774

Preview

Coordinates	4027774.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H30 Br N2 O6 P S
Calculated formula	C18 H30 Br N2 O6 P S
Title of publication	Stereospecific Transformation of Protected P-H Group into P-O or P-N Group in One-Pot Reaction
Authors of publication	Qiuli Yao; Chengye Yuan
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10985 - 10990
a	9.901 ± 0.003 Å
b	13.938 ± 0.005 Å
c	21.18 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2922.8 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0999
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1315
Weighted residual factors for all reflections included in the refinement	0.1459
Goodness-of-fit parameter for all reflections included in the refinement	0.925
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178456 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/77.	4027774.cif
81860	2013-04-17	cif/ Adding structures of 4027774 via cif-deposit CGI script.	4027774.cif