Crystallography Open Database

Information card for entry 4125841

Preview

Coordinates	4125841.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HV-05-033
Chemical name	sarpong136
Formula	C33.5 H29 N3 O
Calculated formula	C33.5 H29 N3 O
SMILES	c1(c2c(c3c(cccc3)[nH]2)ccn1)C(=O)NC(c1ccccc1)Cc1c(cccc1C#C)C#C.CCCCCCC
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	18.7157 ± 0.0012 Å
b	14.5858 ± 0.0009 Å
c	19.373 ± 0.0011 Å
α	90°
β	98.405 ± 0.004°
γ	90°
Cell volume	5231.7 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0736
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1527
Weighted residual factors for all reflections included in the refinement	0.1674
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
254431 (current)	2020-07-21	cif/4 Fixing Z values and formulae	4125841.cif
204147	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.	4125841.cif
193195	2017-03-04	cif/ Adding structures of 4125841 via cif-deposit CGI script.	4125841.cif