Crystallography Open Database

Information card for entry 1545405

Preview

Coordinates	1545405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 N3 O8
Calculated formula	C15 H17 N3 O8
SMILES	O(CCCC)c1c2C[C@@H]3O[C@@H](ON=C3N(=O)=O)c2c(N(=O)=O)cc1OC
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	4.6736 ± 0.0006 Å
b	17.606 ± 0.002 Å
c	19.17 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1577.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.188
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.	1545405.cif
192918	2017-03-04	cif/ Adding structures of 1545405 via cif-deposit CGI script.	1545405.cif