Crystallography Open Database

Information card for entry 7217880

Preview

Coordinates	7217880.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H27 Br N O3 P
Calculated formula	C26 H27 Br N O3 P
SMILES	Brc1c([C@H](P(=O)(c2ccccc2)c2ccccc2)N2[C@@H](CCC2)C(=O)OCC)cccc1.Brc1c([C@@H](P(=O)(c2ccccc2)c2ccccc2)N2[C@H](CCC2)C(=O)OCC)cccc1
Title of publication	Catalyst-free three-component reaction to synthesize chiral α-amino phosphine oxides
Authors of publication	Li, Xi-An; Li, Jia-Yuan; Yang, Bin; Yang, Shang-Dong
Journal of publication	RSC Adv.
Year of publication	2014
Journal volume	4
Journal issue	75
Pages of publication	39920
a	9.4832 ± 0.0013 Å
b	11.2471 ± 0.0013 Å
c	12.8517 ± 0.0011 Å
α	104.059 ± 0.009°
β	109.087 ± 0.01°
γ	97.056 ± 0.01°
Cell volume	1225.6 ± 0.3 Å³
Cell temperature	293.66 ± 0.1 K
Ambient diffraction temperature	293.66 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0848
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
180509 (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 7/21/78.	7217880.cif
122726	2014-09-03	cif/ Adding structures of 7217880 via cif-deposit CGI script.	7217880.cif