Crystallography Open Database

Information card for entry 1513834

Preview

Coordinates	1513834.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 Br I N O
Calculated formula	C23 H19 Br I N O
SMILES	Ic1c(C(=O)n2c3c(cc(Br)cc3)c3c2cccc3)c(ccc1)C(C)(C)C
Title of publication	A complete gear system in N-benzoyl-carbazole derivatives.
Authors of publication	Tabata, Hidetsugu; Kayama, Susumu; Takahashi, Yuka; Tani, Norihiko; Wakamatsu, Shintaro; Tasaka, Tomohiko; Oshitari, Tetsuta; Natsugari, Hideaki; Takahashi, Hideyo
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	5
Pages of publication	1514 - 1517
a	9.87619 ± 0.00018 Å
b	13.817 ± 0.0003 Å
c	15.2234 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2077.37 ± 0.07 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513834.cif
106799	2014-03-16	cif/ Adding structures of 1513834 via cif-deposit CGI script.	1513834.cif