Crystallography Open Database

Information card for entry 4121757

Preview

Coordinates	4121757.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CBMG
Formula	C5 H8 Cl N3 O4
Calculated formula	C5 H8 Cl N3 O4
SMILES	ClN=C(NC(=O)OC)NC(=O)OC
Title of publication	Palau'chlor: A Practical and Reactive Chlorinating Reagent.
Authors of publication	Rodriguez, Rodrigo A.; Pan, Chung-Mao; Yabe, Yuki; Kawamata, Yu; Eastgate, Martin D.; Baran, Phil S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	19
Pages of publication	6908 - 6911
a	8.8504 ± 0.0011 Å
b	10.2991 ± 0.0011 Å
c	10.5406 ± 0.0013 Å
α	76.153 ± 0.005°
β	72.22 ± 0.005°
γ	88.192 ± 0.005°
Cell volume	887.41 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179019 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/17.	4121757.cif
115832	2014-06-05	cif/ Updating files of 4121744, 4121745, 4121746, 4121747, 4121748, 4121749, 4121750, 4121751, 4121752, 4121753, 4121754, 4121755, 4121756, 4121757 Original log message: Adding full bibliography for 4121744--4121757.cif.	4121757.cif
112354	2014-05-01	cif/ Adding structures of 4121757 via cif-deposit CGI script.	4121757.cif