Crystallography Open Database

Information card for entry 1549280

Preview

Coordinates	1549280.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21.5 H19.5 Cl1.5 N O3
Calculated formula	C21.5 H19.5 Cl1.5 N O3
SMILES	[C@@H]1(c2c(cccc2)N=C2[C@]1(CC(=C2OC(=O)C)C)c1ccccc1)O.[C@H]1(c2ccccc2N=C2C(=C(C[C@]12c1ccccc1)C)OC(=O)C)O.C(Cl)(Cl)Cl
Title of publication	Gold-catalyzed (4 + 2)-annulations between α-alkyl alkenylgold carbenes and benzisoxazoles with reactive alkyl groups.
Authors of publication	Mokar, Bhanudas Dattatray; Jadhav, Prakash D.; Pandit, Y. B.; Liu, Rai-Shung
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	19
Pages of publication	4488 - 4492
a	11.282 ± 0.007 Å
b	11.457 ± 0.007 Å
c	14.934 ± 0.009 Å
α	84.071 ± 0.019°
β	88.539 ± 0.015°
γ	84.074 ± 0.013°
Cell volume	1910 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0704
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
228745 (current)	2019-11-17	cif/ Updating files of 1549278, 1549279, 1549280, 1549281 Original log message: Adding full bibliography for 1549278--1549281.cif.	1549280.cif
214153	2019-03-18	cif/1 Fixing Z values and formulae	1549280.cif
207436	2018-04-23	cif/ Adding structures of 1549278, 1549279, 1549280, 1549281 via cif-deposit CGI script.	1549280.cif