Crystallography Open Database

Information card for entry 7157973

Preview

Coordinates	7157973.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27.5 H23 Cl N2 O2
Calculated formula	C27.5 H23 Cl N2 O2
SMILES	ClCCl.N1(NC(=C([C@H](c2c3ccccc3ccc2O)c2ccccc2)C1=O)C)c1ccccc1
Title of publication	Squaramide-catalysed asymmetric Friedel-Crafts alkylation of naphthol and unsaturated pyrazolones.
Authors of publication	Wei, Ran; Gao, Li; Li, Gaihui; Tang, Li; Zhang, Guoshun; Zheng, Feilang; Song, Heng; Li, Qingshan; Ban, Shurong
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	15
Pages of publication	3370 - 3373
a	15.2574 ± 0.0002 Å
b	8.055 ± 0.0001 Å
c	18.4264 ± 0.0004 Å
α	90°
β	96.396 ± 0.002°
γ	90°
Cell volume	2250.48 ± 0.06 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1605
Weighted residual factors for all reflections included in the refinement	0.168
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
295862 (current)	2024-11-09	cif/7: Fixing Z values and formulae	7157973.cif
264962	2021-05-05	cif/ Updating files of 7157973 Original log message: Adding full bibliography for 7157973.cif.	7157973.cif
263155	2021-03-19	cif/ Adding structures of 7157973 via cif-deposit CGI script.	7157973.cif