Crystallography Open Database

Information card for entry 7159714

Preview

Coordinates	7159714.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 N2 O6 S2
Calculated formula	C22 H24 N2 O6 S2
SMILES	S(=O)(=O)(N1c2c3c(OCC#CCOc4c3c(N(S(=O)(=O)C)CCCC1)ccc4)ccc2)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	13.6603 ± 0.0003 Å
b	11.3987 ± 0.0002 Å
c	14.7403 ± 0.0003 Å
α	90°
β	106.075 ± 0.002°
γ	90°
Cell volume	2205.46 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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.	7159714.cif
288299	2023-12-14	cif/ Adding structures of 7159712, 7159713, 7159714, 7159715 via cif-deposit CGI script.	7159714.cif