Crystallography Open Database

Information card for entry 4125840

Preview

Coordinates	4125840.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HV-04-024
Chemical name	sarpong125
Formula	C33 H38 N4 O Si
Calculated formula	C33 H38 N4 O Si
Title of publication	β-Carboline Amides as Intrinsic Directing Groups for C(sp(2))-H Functionalization.
Authors of publication	Viart, Hélène M-F; Bachmann, Andreas; Kayitare, William; Sarpong, Richmond
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	3
Pages of publication	1325 - 1329
a	8.2737 ± 0.0005 Å
b	14.9975 ± 0.0009 Å
c	48.44 ± 0.003 Å
α	90°
β	91.96 ± 0.004°
γ	90°
Cell volume	6007.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1543
Residual factor for significantly intense reflections	0.1289
Weighted residual factors for significantly intense reflections	0.2818
Weighted residual factors for all reflections included in the refinement	0.2911
Goodness-of-fit parameter for all reflections included in the refinement	1.189
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
204147 (current)	2017-12-11	cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887.	4125840.cif
193194	2017-03-04	cif/ Adding structures of 4125840 via cif-deposit CGI script.	4125840.cif