Crystallography Open Database

Information card for entry 7159715

Preview

Coordinates	7159715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H32 N2 O6 S2
Calculated formula	C34 H32 N2 O6 S2
SMILES	S(=O)(=O)(N1c2c3c(OCC#CCOc4c3c(N(S(=O)(=O)c3ccc(cc3)C)CCCC1)ccc4)ccc2)c1ccc(cc1)C
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	10.9621 ± 0.0001 Å
b	17.2319 ± 0.0002 Å
c	17.631 ± 0.0002 Å
α	90.89 ± 0.001°
β	108.06 ± 0.001°
γ	105.668 ± 0.001°
Cell volume	3030.75 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	7159715.cif
288299	2023-12-14	cif/ Adding structures of 7159712, 7159713, 7159714, 7159715 via cif-deposit CGI script.	7159715.cif