Crystallography Open Database

Information card for entry 4113678

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Structure parameters

Formula	C63 H50 Cl2 F12 N O4 P
Calculated formula	C63 H50 Cl2 F12 N O4 P
SMILES	ClCCl.[P](F)(F)(F)(F)(F)[F-].Fc1cc(c2c3C[N+]4(Cc5c(cc6ccccc6c5c3c3c(c2)cccc3)c2cc(F)c(F)c(F)c2)Cc2ccc3ccccc3c2c2c(C4)ccc3ccccc23)cc(F)c1F.O.O.O.O.c1ccccc1
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	11.0133 ± 0.0004 Å
b	15.2191 ± 0.0008 Å
c	34.881 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5846.5 ± 0.5 Å³
Cell temperature	123.2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.2343
Goodness-of-fit parameter for all reflections included in the refinement	1.486
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4113678.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4113678.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113678.cif
66948	2012-09-18	cif/ Adding structures of 4113678 via cif-deposit CGI script.	4113678.cif