Crystallography Open Database

Information card for entry 7126646

Preview

Coordinates	7126646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Cl N O3
Calculated formula	C16 H16 Cl N O3
SMILES	Clc1ccc2O[C@H]([C@@H](Nc2c1)c1cc(c(O)cc1)OC)C.Clc1cc2N[C@@H]([C@H](Oc2cc1)C)c1ccc(O)c(OC)c1
Title of publication	Controllable synthesis of 2- and 3-aryl-benzomorpholines from 2-aminophenols and 4-vinylphenols.
Authors of publication	Dong, Kui; Jin, Xiao-Ling; Chen, Shihao; Wu, Li-Zhu; Liu, Qiang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	57
Pages of publication	7941 - 7944
a	10.6908 ± 0.0009 Å
b	11.1997 ± 0.0013 Å
c	14.8988 ± 0.0016 Å
α	93.513 ± 0.009°
β	110.671 ± 0.009°
γ	113.518 ± 0.01°
Cell volume	1487.3 ± 0.3 Å³
Cell temperature	294.97 ± 0.1 K
Ambient diffraction temperature	294.97 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1084
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1329
Weighted residual factors for all reflections included in the refinement	0.1678
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296876 (current)	2024-12-16	cif/7: Fixing Z values and formulae	7126646.cif
254885	2020-08-06	cif/ Updating files of 7126646, 7126647 Original log message: Adding full bibliography for 7126646--7126647.cif.	7126646.cif
252955	2020-06-06	cif/ Adding structures of 7126646, 7126647 via cif-deposit CGI script.	7126646.cif