Crystallography Open Database

Information card for entry 7132574

Preview

Coordinates	7132574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H31 N O4
Calculated formula	C22 H23 N O2
SMILES	O1[C@]2(NC(=O)c3c2cccc3)C[C@H](c2cc(ccc12)C(C)(C)C)C=C
Title of publication	Enantioselective synthesis of spiro-<i>N</i>,<i>O</i>-ketals <i>via</i> iridium and Brønsted acid co-catalyzed asymmetric formal [4+2] cycloaddition.
Authors of publication	Xie, Xiang-Qi; Li, Xingguang; Liu, Pei-Nian
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	11
Pages of publication	1448 - 1451
a	7.5575 ± 0.0006 Å
b	12.6622 ± 0.0011 Å
c	25.9109 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2479.5 ± 0.3 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1003
Residual factor for significantly intense reflections	0.0964
Weighted residual factors for significantly intense reflections	0.2855
Weighted residual factors for all reflections included in the refinement	0.2943
Goodness-of-fit parameter for all reflections included in the refinement	1.264
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289385 (current)	2024-02-04	cif/ Updating files of 7132574, 7132575 Original log message: Adding full bibliography for 7132574--7132575.cif.	7132574.cif
288656	2024-01-04	cif/ Adding structures of 7132574, 7132575 via cif-deposit CGI script.	7132574.cif