Crystallography Open Database

Information card for entry 1534100

Preview

Coordinates	1534100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H65 N4 O5 P
Calculated formula	C65 H65 N4 O5 P
SMILES	P12(=NC([C@@H]3OC(O[C@H]3C(N1)(c1ccccc1)c1ccccc1)(C)C)(c1ccccc1)c1ccccc1)NC([C@@H]1OC(O[C@H]1C(N2)(c1ccccc1)c1ccccc1)(C)C)(c1ccccc1)c1ccccc1.O=C(C)C
Title of publication	Design of Highly Stable Iminophosphoranes as Recyclable Organocatalysts: Application to Asymmetric Chlorinations of Oxindoles.
Authors of publication	Gao, Xing; Han, Jianwei; Wang, Limin
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	18
Pages of publication	4596 - 4599
a	12.0658 ± 0.001 Å
b	17.7295 ± 0.0013 Å
c	13.2309 ± 0.001 Å
α	90°
β	104.155 ± 0.002°
γ	90°
Cell volume	2744.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1192
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1386
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1534100.cif
160454	2015-10-06	cif/ Adding structures of 1534100 via cif-deposit CGI script.	1534100.cif