Crystallography Open Database

Information card for entry 7158331

Preview

Coordinates	7158331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 Br N3 O S
Calculated formula	C23 H20 Br N3 O S
Title of publication	Structural revision of the Mcl-1 inhibitor MIM1: synthesis and biological studies on ovarian cancer cells with evaluation of designed analogues.
Authors of publication	Paysant, Hippolyte; Hedir, Siham; Justaud, Frédéric; Weiswald, Louis Bastien; El Dine, Assaad Nasr; Soulieman, Ali; Hachem, Ali; Elie, Nicolas; Brotin, Emilie; Denoyelle, Christophe; Bignon, Jérôme; Roussi, Fanny; Jouanne, Marie; Tasseau, Olivier; Roisnel, Thierry; Voisin-Chiret, Anne Sophie; Grée, René; Levoin, Nicolas; Poulain, Laurent
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	41
Pages of publication	8968 - 8987
a	24.627 ± 0.003 Å
b	40.014 ± 0.004 Å
c	9.3291 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	9193.1 ± 1.8 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0298
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0664
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
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
270492 (current)	2021-11-06	cif/ Updating files of 7158330, 7158331, 7158332 Original log message: Adding full bibliography for 7158330--7158332.cif.	7158331.cif
269447	2021-10-02	cif/ Adding structures of 7158330, 7158331, 7158332 via cif-deposit CGI script.	7158331.cif