Crystallography Open Database

Information card for entry 1545402

Preview

Coordinates	1545402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N3 O8
Calculated formula	C16 H17 N3 O8
SMILES	O=N(=O)C1=NO[C@@H]2O[C@H]1Cc1c(OC3CCCC3)c(OC)cc(N(=O)=O)c21.O=N(=O)C1=NO[C@H]2O[C@@H]1Cc1c(OC3CCCC3)c(OC)cc(N(=O)=O)c21
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	20.8281 ± 0.0011 Å
b	4.7751 ± 0.0002 Å
c	16.9177 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1682.57 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1427
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1545402.cif
192914	2017-03-04	cif/ Adding structures of 1545402 via cif-deposit CGI script.	1545402.cif