Crystallography Open Database

Information card for entry 1558393

Preview

Coordinates	1558393.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N O6
Calculated formula	C14 H11 N O6
SMILES	O1c2c(cc(N(=O)=O)cc2)C(=O)C[C@H]1[C@@]1(OC(=O)C=C1)C
Title of publication	Direct catalytic asymmetric and anti-selective vinylogous addition of butenolides to chromones
Authors of publication	Cui, Jin; Kumagai, Naoya; Watanabe, Takumi; Shibasaki, Masakatsu
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	27
Pages of publication	7170 - 7176
a	12.4535 ± 0.0002 Å
b	6.5482 ± 0.0001 Å
c	15.9054 ± 0.0003 Å
α	90°
β	105.099 ± 0.002°
γ	90°
Cell volume	1252.28 ± 0.04 Å³
Cell temperature	93.15 K
Ambient diffraction temperature	93.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275856 (current)	2022-06-07	cif/1: Fixing Z values and formulae	1558393.cif
257298	2020-10-06	cif/ Updating files of 1558392, 1558393 Original log message: Adding full bibliography for 1558392--1558393.cif.	1558393.cif
254940	2020-08-06	cif/ Updating files of 1558392, 1558393 Original log message: Adding full bibliography for 1558392--1558393.cif.	1558393.cif
253344	2020-06-23	cif/ Adding structures of 1558392, 1558393 via cif-deposit CGI script.	1558393.cif