Crystallography Open Database

Information card for entry 7158087

Preview

Coordinates	7158087.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H21 Br N O3 P
Calculated formula	C13 H21 Br N O3 P
SMILES	Brc1c([nH]cc1)C(=O)OP(=O)(C(C)(C)C)C(C)(C)C
Title of publication	Synthesis of <sup>13</sup>C/<sup>19</sup>F/<sup>2</sup>H labeled indoles for use as tryptophan precursors for protein NMR spectroscopy.
Authors of publication	Maleckis, Ansis; Herath, Iresha D.; Otting, Gottfried
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	23
Pages of publication	5133 - 5147
a	26.9719 ± 0.0007 Å
b	26.9719 ± 0.0007 Å
c	11.6599 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	7346 ± 0.3 Å³
Cell temperature	150 ± 0.2 K
Ambient diffraction temperature	150 ± 0.2 K
Number of distinct elements	6
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	1.0281
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267252 (current)	2021-07-05	cif/ Updating files of 7158087 Original log message: Adding full bibliography for 7158087.cif.	7158087.cif
265448	2021-05-22	cif/ Adding structures of 7158087 via cif-deposit CGI script.	7158087.cif