Crystallography Open Database

Information card for entry 1545406

Preview

Coordinates	1545406.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 N2 O5
Calculated formula	C11 H10 N2 O5
SMILES	COc1cccc2[C@H]3O[C@H](C(=NO3)N(=O)=O)Cc12.COc1cccc2[C@@H]3O[C@@H](C(=NO3)N(=O)=O)Cc12
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	4.8748 ± 0.0008 Å
b	17.909 ± 0.003 Å
c	23.571 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2057.8 ± 0.6 Å³
Cell temperature	99 ± 2 K
Ambient diffraction temperature	99 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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.	1545406.cif
192920	2017-03-04	cif/ Adding structures of 1545406 via cif-deposit CGI script.	1545406.cif