Crystallography Open Database

Information card for entry 4033614

Preview

Coordinates	4033614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 N2 O7
Calculated formula	C17 H16 N2 O7
SMILES	O([C@]1(Oc2c(cc(N(=O)=O)cc2)[C@@H](OC)C1)c1ccc(N(=O)=O)cc1)C.O([C@@]1(Oc2c(cc(N(=O)=O)cc2)[C@H](OC)C1)c1ccc(N(=O)=O)cc1)C
Title of publication	Access to Electron-Deficient 2,2-Disubstituted Chromanes: A Highly Regioselective One-Pot Synthesis via an Inverse-Electron-Demand [4 + 2] Cycloaddition of <i>ortho</i>-Quinone Methides.
Authors of publication	Tanaka, Kenta; Kishimoto, Mami; Asada, Yosuke; Tanaka, Yuta; Hoshino, Yujiro; Honda, Kiyoshi
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	21
Pages of publication	13858 - 13870
a	9.1504 ± 0.0002 Å
b	9.164 ± 0.0002 Å
c	11.3246 ± 0.0002 Å
α	112.025 ± 0.002°
β	102.585 ± 0.001°
γ	98.478 ± 0.002°
Cell volume	831.15 ± 0.03 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 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	0.0493
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1259
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
223224 (current)	2019-11-04	cif/ Updating files of 4033613, 4033614, 4033615 Original log message: Adding full bibliography for 4033613--4033615.cif.	4033614.cif
219606	2019-10-28	cif/ Adding structures of 4033614 via cif-deposit CGI script.	4033614.cif