Crystallography Open Database

Information card for entry 7127145

Preview

Coordinates	7127145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 N O
Calculated formula	C27 H27 N O
SMILES	O=C1C[C@]2(N(c3c(C2)cccc3)Cc2ccccc2)CC[C@H]1Cc1ccccc1.O=C1C[C@@]2(N(c3c(C2)cccc3)Cc2ccccc2)CC[C@@H]1Cc1ccccc1
Title of publication	Pd-catalyzed arylation/aza-Michael addition cascade to C2-spiroindolines and azabicyclo[3.2.2]nonanones.
Authors of publication	Zhang, Xiao-Wen; Zhang, Hui; Wang, Hu-Chong; Zhu, Ming-Hui; Cong, Hengjiang; Liu, Wen-Bo
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	80
Pages of publication	12013 - 12016
a	13.7872 ± 0.0005 Å
b	16.2182 ± 0.0008 Å
c	9.4765 ± 0.0004 Å
α	90°
β	96.759 ± 0.003°
γ	90°
Cell volume	2104.25 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
260662 (current)	2021-01-07	cif/ Updating files of 7127144, 7127145 Original log message: Adding full bibliography for 7127144--7127145.cif.	7127145.cif
255768	2020-09-01	cif/ Adding structures of 7127144, 7127145 via cif-deposit CGI script.	7127145.cif