Crystallography Open Database

Information card for entry 1505304

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Structure parameters

Formula	C48 H42 F12 N4 O4 S2 Zn
Calculated formula	C48 H42 F12 N4 O4 S2 Zn
SMILES	[Zn]12([N]([C@@H]([C@H](N1S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1)c1ccccc1)(C)C)[N]([C@@H]([C@H](N2S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1)c1ccccc1)(C)C
Title of publication	Nonenzymatic enantioselective monoacetylation of prochiral 2-protectedamino-2-alkyl-1,3-propanediols utilizing a chiral sulfonamide-Zn complex catalyst.
Authors of publication	Honjo, Takashi; Nakao, Michiyasu; Sano, Shigeki; Shiro, Motoo; Yamaguchi, Kentaro; Sei, Yoshihisa; Nagao, Yoshimitsu
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	3
Pages of publication	509 - 512
a	13.3076 ± 0.0006 Å
b	13.3076 ± 0.0006 Å
c	27.1044 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	4800 ± 0.4 Å³
Cell temperature	93.1 K
Number of distinct elements	7
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1505304.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1505304.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505304.cif
45500	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505304 via cif-deposit CGI script.	1505304.cif