Crystallography Open Database

Information card for entry 1545401

Preview

Coordinates	1545401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 F N2 O6
Calculated formula	C18 H15 F N2 O6
SMILES	C1(=NO[C@@]2(c3c(C[C@H]1O2)c(c(cc3)OC)OC)c1ccc(cc1)F)N(=O)=O.C1(=NO[C@]2(c3c(C[C@@H]1O2)c(c(cc3)OC)OC)c1ccc(cc1)F)N(=O)=O
Title of publication	Construction of Nitrated Benzo[3.3.1]bicyclic Acetal/Ketal Core via Nitration of o-Carbonyl Allylbenzenes.
Authors of publication	Chan, Chieh-Kai; Tsai, Yu-Lin; Chang, Meng-Yang
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	6
Pages of publication	1358 - 1361
a	7.3857 ± 0.0012 Å
b	13.44 ± 0.002 Å
c	33.366 ± 0.005 Å
α	90°
β	90.245 ± 0.008°
γ	90°
Cell volume	3312 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1439
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
194879 (current)	2017-04-04	cif/ Updating files of 1545398, 1545399, 1545400, 1545401, 1545402, 1545403, 1545404, 1545405, 1545406 Original log message: Adding full bibliography for 1545398--1545406.cif.	1545401.cif
192912	2017-03-04	cif/ Adding structures of 1545401 via cif-deposit CGI script.	1545401.cif