Crystallography Open Database

Information card for entry 7157752

Preview

Coordinates	7157752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 Cl3 N2 O4 S
Calculated formula	C29 H27 Cl3 N2 O4 S
SMILES	S(=O)(=O)(N1c2ccccc2[C@H]([C@]2([C@H]1c1ccccc1)C(=O)ON=C2C)C(=C)C)c1ccc(cc1)C.ClC(Cl)Cl.S(=O)(=O)(N1c2ccccc2[C@@H]([C@@]2([C@@H]1c1ccccc1)C(=O)ON=C2C)C(=C)C)c1ccc(cc1)C.ClC(Cl)Cl
Title of publication	<i>N</i>-Allylation <i>versus C</i>-allylation of intermediates from aza-Michael adducts of arylideneisoxazol-5-ones.
Authors of publication	Wan, Shu-Hao; Li, Xuan-An; Liu, Yi-Hung; Liu, Shiuh-Tzung
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	46
Pages of publication	9516 - 9525
a	26.0749 ± 0.0009 Å
b	9.8982 ± 0.0003 Å
c	23.541 ± 0.0008 Å
α	90°
β	105.383 ± 0.004°
γ	90°
Cell volume	5858.1 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0986
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.17
Weighted residual factors for all reflections included in the refinement	0.1971
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260812 (current)	2021-01-07	cif/ Updating files of 7157751, 7157752, 7157753 Original log message: Adding full bibliography for 7157751--7157753.cif.	7157752.cif
259442	2020-12-02	cif/ Adding structures of 7157751, 7157752, 7157753 via cif-deposit CGI script.	7157752.cif