Crystallography Open Database

Information card for entry 7063083

Preview

Coordinates	7063083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H40 N6 O4
Calculated formula	C38 H40 N6 O4
SMILES	O=C1N(c2cc(ccc2)C)[C@@H](N2[C@H]1CCC2)c1nc2c(cc1)ccc1c2nc(cc1)[C@H]1N(C(=O)[C@H]2N1CCC2)c1cc(ccc1)C.O.O
Title of publication	Phen-2NO, a new C2-symmetric rigid-featured tetradentate ligand, and its application in the asymmetric alkylation reaction of indoles
Authors of publication	Chen, Zi-Yue; Xu, Ke-Lan; Wang, Xi-Rui; Hu, Pan; Jiang, Wei-Yan; Dai, Yi-Feng; Peng, Li-Jun; Liu, Xiong-Li
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	15
Pages of publication	6670 - 6675
a	9.32674 ± 0.00013 Å
b	13.9964 ± 0.0002 Å
c	25.3147 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3304.6 ± 0.08 Å³
Cell temperature	99.97 ± 0.13 K
Ambient diffraction temperature	99.97 ± 0.13 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	0.0463
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1248
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291676 (current)	2024-05-05	cif/ Updating files of 7063083 Original log message: Adding full bibliography for 7063083.cif.	7063083.cif
290438	2024-03-12	cif/ Adding structures of 7063083 via cif-deposit CGI script.	7063083.cif