Crystallography Open Database

Information card for entry 7063187

Preview

Coordinates	7063187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H14 Br N O
Calculated formula	C21 H14 Br N O
SMILES	Brc1ccc(c2c3ccccc3[nH]c2C(=O)c2ccccc2)cc1
Title of publication	α-Hydroxydimethylacetal/ketal as an α-hydroxycarbonyl equivalent in interrupted Heyns/Amadori rearrangement: regioselective synthesis of substituted C2- and C3-acylindoles
Authors of publication	Altia, Minakshi; Anbarasan, Pazhamalai
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	22
Pages of publication	9981 - 9989
a	8.6408 ± 0.0005 Å
b	9.9341 ± 0.0005 Å
c	10.3685 ± 0.0005 Å
α	98.203 ± 0.002°
β	101.166 ± 0.002°
γ	103.107 ± 0.002°
Cell volume	834.05 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
293188 (current)	2024-07-05	cif/ Updating files of 7063185, 7063186, 7063187 Original log message: Adding full bibliography for 7063185--7063187.cif.	7063187.cif
291451	2024-05-02	cif/ Adding structures of 7063185, 7063186, 7063187 via cif-deposit CGI script.	7063187.cif