Crystallography Open Database

Information card for entry 1549281

Preview

Coordinates	1549281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 N O5
Calculated formula	C22 H21 N O5
SMILES	[C@@H]1(c2ccccc2N=C2[C@@]3(C)OO[C@](C[C@@]12c1ccccc1)(C)O3)OC(=O)C.[C@H]1(c2ccccc2N=C2[C@]3(C)OO[C@@](C[C@]12c1ccccc1)(C)O3)OC(=O)C
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	11.8837 ± 0.001 Å
b	10.0611 ± 0.0007 Å
c	19.6889 ± 0.0016 Å
α	90°
β	107.518 ± 0.003°
γ	90°
Cell volume	2244.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0637
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	1549281.cif
207436	2018-04-23	cif/ Adding structures of 1549278, 1549279, 1549280, 1549281 via cif-deposit CGI script.	1549281.cif