Crystallography Open Database

Information card for entry 1545403

Preview

Coordinates	1545403.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 N O2
Calculated formula	C16 H11 N O2
SMILES	O=N(=O)c1c(c2ccccc2)ccc2c1cccc2
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	11.694 ± 0.004 Å
b	14.981 ± 0.006 Å
c	13.855 ± 0.005 Å
α	90°
β	94.039 ± 0.011°
γ	90°
Cell volume	2421.2 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1476
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1545403.cif
194879	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.	1545403.cif
192915	2017-03-04	cif/ Adding structures of 1545403 via cif-deposit CGI script.	1545403.cif