Crystallography Open Database

Information card for entry 7158273

Preview

Coordinates	7158273.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-2-(1-(4-Bromophenyl)-3-methoxy-3-oxoprop-1-en-2-yl)-1H-indole-3-carboxylic acid
Formula	C22 H20 Br N O5
Calculated formula	C22 H20 Br N O5
SMILES	Brc1ccc(/C=C(c2[nH]c3ccccc3c2C(=O)O)/C(=O)OC)cc1.O=C(C)C
Title of publication	Total syntheses and antiproliferative activities of prenostodione and its analogues.
Authors of publication	Ramos-Orea, Aldahir; Ramírez-Apan, Teresa; Chávez-Santos, Rosa María; Aguayo-Ortiz, Rodrigo; Espitia, Clara; Silva Miranda, Mayra; Torres-Ochoa, Rubén O; Martínez, Roberto
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	38
Pages of publication	8272 - 8280
a	7.7741 ± 0.0004 Å
b	11.2133 ± 0.0006 Å
c	13.2379 ± 0.0007 Å
α	71.466 ± 0.001°
β	74.538 ± 0.001°
γ	81.457 ± 0.001°
Cell volume	1051.97 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1013
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
270513 (current)	2021-11-06	cif/ Updating files of 7158273 Original log message: Adding full bibliography for 7158273.cif.	7158273.cif
268274	2021-08-28	cif/ Adding structures of 7158273 via cif-deposit CGI script.	7158273.cif