Crystallography Open Database

Information card for entry 7128111

Preview

Coordinates	7128111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 N O3
Calculated formula	C29 H27 N O3
SMILES	c1(c(OC)cccc1)[C@H]1[C@@]2(C(=O)N(c3c2cccc3)Cc2ccccc2)C[C@H](C=C)[C@@H]1C=O
Title of publication	Enantioselective formal [3+2]-cycloadditions to access spirooxindoles bearing four contiguous stereocenters through synergistic catalysis.
Authors of publication	Xiao, Jun-An; Li, Jin-Lian; Cheng, Xiu-Liang; Chen, Kai; Peng, Hai; Chen, Wen-Qiang; Su, Wei; Huang, Yan-Min; Yang, Hua
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	36
Pages of publication	4456 - 4459
a	8.6247 ± 0.0004 Å
b	14.035 ± 0.0006 Å
c	19.2606 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2331.45 ± 0.18 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 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	0.0537
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1285
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7128111.cif
265894	2021-06-05	cif/ Updating files of 7128109, 7128110, 7128111 Original log message: Adding full bibliography for 7128109--7128111.cif.	7128111.cif
263464	2021-03-31	cif/ Adding structures of 7128109, 7128110, 7128111 via cif-deposit CGI script.	7128111.cif