Crystallography Open Database

Information card for entry 7229360

Preview

Coordinates	7229360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 N2 O3
Calculated formula	C12 H8 N2 O3
SMILES	C1(=O)C2=Cc3c(cccc3)N2C(=O)C(=O)N1C
Title of publication	Total synthesis and structural revision of a mangrove alkaloid
Authors of publication	Green, Michael T.; Peczkowski, Gary R.; Al-Ani, Aneesa J.; Benjamin, Sophie L.; Simpkins, Nigel S.; Jones, Alan M.
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	77
Pages of publication	48754
a	5.6166 ± 0.0003 Å
b	10.8878 ± 0.0009 Å
c	16.1616 ± 0.0007 Å
α	98.989 ± 0.005°
β	90.256 ± 0.004°
γ	98.291 ± 0.006°
Cell volume	965.61 ± 0.11 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.0535
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202101 (current)	2017-10-18	cif/ Adding structures of 7229360, 7229361, 7229362 via cif-deposit CGI script.	7229360.cif