Crystallography Open Database

Information card for entry 1503630

Preview

Coordinates	1503630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H46 Br2 N2 O15
Calculated formula	C41 H46 Br2 N2 O15
Title of publication	Spotting a Conglomerate Is Just Halfway to Achieving a Preparative Resolution by Preferential Crystallization
Authors of publication	Gonella, Silvia; Mahieux, Julien; Sanselme, Morgane; Coquerel, Gérard
Journal of publication	Organic Process Research & Development
Year of publication	2012
Journal volume	16
Journal issue	2
Pages of publication	286
a	11.299 ± 0.003 Å
b	11.299 ± 0.003 Å
c	30.405 ± 0.008 Å
α	90°
β	90°
γ	120°
Cell volume	3361.7 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	151
Hermann-Mauguin space group symbol	P 31 1 2
Hall space group symbol	P 31 2 (0 0 4)
Residual factor for all reflections	0.0977
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	0.856
Diffraction radiation probe	x-ray
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1503630.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503630.cif
38141	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503630 via cif-deposit CGI script.	1503630.cif