Crystallography Open Database

Information card for entry 1549591

Preview

Coordinates	1549591.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ethyl (R)-6-methoxy-2-oxo-4-(1-tosyl-1H-indol-2-yl)-3,4-dihydro-2H-naphtho[2,1-e][1,3]oxazine-4-carboxylate
Formula	C32 H27 Cl3 N2 O7 S
Calculated formula	C32 H27 Cl3 N2 O7 S
SMILES	S(=O)(=O)(c1ccc(cc1)C)n1c2c(cc1[C@@]1(NC(=O)Oc3c1cc(c1ccccc31)OC)C(=O)OCC)cccc2.ClC(Cl)Cl
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	10.664 ± 0.003 Å
b	10.372 ± 0.002 Å
c	14.789 ± 0.004 Å
α	90°
β	104.778 ± 0.006°
γ	90°
Cell volume	1581.7 ± 0.7 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	1549591.cif
208617	2018-06-25	cif/ Adding structures of 1549591, 1549592, 1549593, 1549594 via cif-deposit CGI script.	1549591.cif