Crystallography Open Database

Information card for entry 7160152

Preview

Coordinates	7160152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 N O2
Calculated formula	C18 H15 N O2
Title of publication	Propargyl alcohol as an acrolein equivalent: synthesis of β-(3-indolyl)acroleins and β-(imidazo[1,2-<i>a</i>]pyridin-3-yl)acroleins.
Authors of publication	Bhawani, ?; Sonam, ?; Shinde, Vikki N.; Swami, Prakash N.; Rangan, Krishnan; Kumar, Anil
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	44
Pages of publication	8720 - 8723
a	9.819 ± 0.0002 Å
b	13.9258 ± 0.0002 Å
c	10.695 ± 0.0002 Å
α	90°
β	97.12 ± 0.002°
γ	90°
Cell volume	1451.13 ± 0.05 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
296658 (current)	2024-12-06	cif/ Updating files of 7160152, 7160153, 7160154 Original log message: Adding full bibliography for 7160152--7160154.cif.	7160152.cif
294873	2024-09-25	cif/ Adding structures of 7160152, 7160153, 7160154 via cif-deposit CGI script.	7160152.cif