Crystallography Open Database

Information card for entry 4113679

Preview

Coordinates	4113679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H44 Br N3
Calculated formula	C50 H44 Br N4
SMILES	C1c2c(c3ccccc3cc2)c2c(C[N+]31Cc1c(c4c(C3)ccc3c4cccc3)c3ccccc3cc1)ccc1c2cccc1.N#CC.N#CC.[Br-].N#CC
Title of publication	Design of N-Spiro C2-Symmetric Chiral Quaternary Ammonium Bromides as Novel Chiral Phase-Transfer Catalysts: Synthesis and Application to Practical Asymmetric Synthesis of α-Amino Acids
Authors of publication	Takashi Ooi; Minoru Kameda; Keiji Maruoka
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	5139 - 5151
a	14.6723 ± 0.0009 Å
b	25.127 ± 0.001 Å
c	10.839 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3996 ± 0.3 Å³
Cell temperature	288.2 K
Number of distinct elements	4
Space group number	24
Hermann-Mauguin space group symbol	I 21 21 21
Hall space group symbol	I 2b 2c
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.2064
Goodness-of-fit parameter for all reflections included in the refinement	1.256
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4113679.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113679.cif
66949	2012-09-18	cif/ Adding structures of 4113679 via cif-deposit CGI script.	4113679.cif