Crystallography Open Database

Information card for entry 7246055

Preview

Coordinates	7246055.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 Cl N O2 S Se
Calculated formula	C27 H22 Cl N O2 S Se
SMILES	[Se](C(=C(Cl)\N(S(=O)(=O)c1ccccc1)Cc1ccccc1)/c1ccccc1)c1ccccc1
Title of publication	100% atom-economical and highly regio- and stereoselective iodosulfenylation of alkynes: a reagentless and sustainable approach to access (E)-β-iodoalkenyl sulfides and (Z)-tamoxifen
Authors of publication	Satyanarayana, Appanapalli N. V.; Mukherjee, Nilanjana; Chatterjee, Tanmay
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	2
Pages of publication	779 - 788
a	11.9543 ± 0.0002 Å
b	8.3309 ± 0.0001 Å
c	24.4205 ± 0.0004 Å
α	90°
β	102.103 ± 0.002°
γ	90°
Cell volume	2377.98 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7246055.cif
281475	2023-03-04	cif/ Updating files of 7246055, 7246056 Original log message: Adding full bibliography for 7246055--7246056.cif.	7246055.cif
280052	2022-12-28	cif/ Adding structures of 7246055, 7246056 via cif-deposit CGI script.	7246055.cif