Crystallography Open Database

Information card for entry 7227323

Preview

Coordinates	7227323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 N O7
Calculated formula	C19 H15 N O7
SMILES	O=N(=O)c1c(cccc1)[C@@H]1OO[C@]2(O)[C@](C1)(C(=O)c1c(C2=O)cccc1)C.O=N(=O)c1c(cccc1)[C@H]1OO[C@@]2(O)[C@@](C1)(C(=O)c1ccccc1C2=O)C
Title of publication	Mn(OAc)3 catalyzed intermolecular oxidative peroxycyclization of naphthoquinone
Authors of publication	Biyogo, Alex Meye; Curti, Christophe; El-Kashef, Hussein; Khoumeri, Omar; Terme, Thierry; Vanelle, Patrice
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	1
Pages of publication	106
a	11.7759 ± 0.0004 Å
b	12.0137 ± 0.0004 Å
c	13.2565 ± 0.0005 Å
α	105.781 ± 0.003°
β	107.535 ± 0.003°
γ	92.139 ± 0.003°
Cell volume	1706.28 ± 0.11 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1118
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1511
Weighted residual factors for all reflections included in the refinement	0.1754
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
203412 (current)	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7227323.cif
189356	2016-12-23	cif/ Adding structures of 7227319, 7227320, 7227321, 7227322, 7227323 via cif-deposit CGI script.	7227323.cif