Crystallography Open Database

Information card for entry 7159713

Preview

Coordinates	7159713.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H10 N2 O6
Calculated formula	C16 H10 N2 O6
SMILES	O1CC#CCOc2cccc(N(=O)=O)c2c2c(N(=O)=O)cccc12
Title of publication	Increasing the versatility of the biphenyl-fused-dioxacyclodecyne class of strained alkynes.
Authors of publication	Forshaw, Sam; Parker, Jeremy S.; Scott, William T.; Knighton, Richard C.; Tiwari, Neelam; Oladeji, Samson M.; Stevens, Andrew C.; Chew, Yean Ming; Reber, Jami; Clarkson, Guy J.; Balasubramanian, Mohan K.; Wills, Martin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	3
Pages of publication	590 - 605
a	13.2109 ± 0.0002 Å
b	7.6302 ± 0.0001 Å
c	27.8997 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2812.34 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
289636 (current)	2024-02-04	cif/ Updating files of 7159712, 7159713, 7159714, 7159715 Original log message: Adding full bibliography for 7159712--7159715.cif.	7159713.cif
288299	2023-12-14	cif/ Adding structures of 7159712, 7159713, 7159714, 7159715 via cif-deposit CGI script.	7159713.cif