Crystallography Open Database

Information card for entry 4035735

Preview

Coordinates	4035735.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 Cl N2 O2
Calculated formula	C22 H23 Cl N2 O2
SMILES	Clc1nc(Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3=O)C)ccn1
Title of publication	Pd/PTABS: Low Temperature Etherification of Chloroheteroarenes.
Authors of publication	Bhilare, Shatrughn; Murthy Bandaru, Siva Sankar; Shah, Jagrut; Chrysochos, Nicolas; Schulzke, Carola; Sanghvi, Yogesh S.; Kapdi, Anant R.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	21
Pages of publication	13088 - 13102
a	6.578 ± 0.0013 Å
b	7.3496 ± 0.0015 Å
c	19.89 ± 0.004 Å
α	96.85 ± 0.03°
β	97.83 ± 0.03°
γ	99.42 ± 0.03°
Cell volume	929.9 ± 0.4 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1432
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1313
Weighted residual factors for all reflections included in the refinement	0.1688
Goodness-of-fit parameter for all reflections included in the refinement	0.932
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
227183 (current)	2019-11-11	cif/ Adding structures of 4035735 via cif-deposit CGI script.	4035735.cif