Crystallography Open Database

Information card for entry 4029961

Preview

Coordinates	4029961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H23 Cl N Rh
Calculated formula	C18 H23 Cl N Rh
SMILES	[Rh]12345(Cl)([NH]=C(c6c5cccc6)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	C-h activation guided by aromatic N-h ketimines: synthesis of functionalized isoquinolines using benzyl azides and alkynes.
Authors of publication	Gupta, Sreya; Han, Junghoon; Kim, Yongjin; Lee, Soon W.; Rhee, Young Ho; Park, Jaiwook
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	19
Pages of publication	9094 - 9103
a	27.15 ± 0.009 Å
b	15.576 ± 0.005 Å
c	8.563 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3621 ± 2 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1282
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	0.785
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
178478 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/99.	4029961.cif
124829	2014-10-06	cif/ Updating files of 4029961, 4029962 Original log message: Adding full bibliography for 4029961--4029962.cif.	4029961.cif
124131	2014-09-23	cif/ Adding structures of 4029961 via cif-deposit CGI script.	4029961.cif