Crystallography Open Database

Information card for entry 1549594

Preview

Coordinates	1549594.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2'-((Hydroxy(isopropoxy)phosphoryl)oxy)-3-(2,4,6-tricyclohexylphenyl)-[1,1'-binaphthalen]-2-yl dihydrogen phosphate (R/S-Dimer)
Formula	C47 H56 O8 P2
Calculated formula	C47 H56 O8 P2
SMILES	P(=O)(Oc1c(c2c(O[P](=O)(OC(C)C)O)ccc3c2cccc3)c2ccccc2cc1c1c(cc(cc1C1CCCCC1)C1CCCCC1)C1CCCCC1)(O)O
Title of publication	Enantioselective aza-Friedel-Crafts reaction of furan with α-ketimino esters induced by a conjugated double hydrogen bond network of chiral bis(phosphoric acid) catalysts.
Authors of publication	Hatano, Manabu; Okamoto, Haruka; Kawakami, Taro; Toh, Kohei; Nakatsuji, Hidefumi; Sakakura, Akira; Ishihara, Kazuaki
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	30
Pages of publication	6361 - 6367
a	12.7831 ± 0.0018 Å
b	14.6459 ± 0.0016 Å
c	14.8 ± 0.002 Å
α	116.231 ± 0.011°
β	101.896 ± 0.013°
γ	102.26 ± 0.02°
Cell volume	2282.2 ± 0.7 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1472
Weighted residual factors for all reflections included in the refinement	0.151
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228805 (current)	2019-11-17	cif/ Updating files of 1549591, 1549592, 1549593, 1549594 Original log message: Adding full bibliography for 1549591--1549594.cif.	1549594.cif
208617	2018-06-25	cif/ Adding structures of 1549591, 1549592, 1549593, 1549594 via cif-deposit CGI script.	1549594.cif