Crystallography Open Database

Information card for entry 7158028

Preview

Coordinates	7158028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N O
Calculated formula	C13 H13 N O
SMILES	[nH]1c(cc2cc(ccc12)OC)C1=CCC1
Title of publication	An entry to 2-(cyclobut-1-en-1-yl)-1<i>H</i>-indoles through a cyclobutenylation/deprotection cascade.
Authors of publication	Natho, Philipp; Yang, Zeyu; Allen, Lewis A. T.; Rey, Juliette; White, Andrew J. P.; Parsons, Philip J.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	18
Pages of publication	4048 - 4053
a	12.5334 ± 0.0011 Å
b	9.3516 ± 0.0008 Å
c	17.836 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2090.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0916
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	0.883
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
266175 (current)	2021-06-05	cif/ Updating files of 7158028 Original log message: Adding full bibliography for 7158028.cif.	7158028.cif
264289	2021-04-19	cif/ Adding structures of 7158028 via cif-deposit CGI script.	7158028.cif