Crystallography Open Database

Information card for entry 1572657

Preview

Coordinates	1572657.cif
Original IUCr paper	HTML

Structure parameters

Common name	3-[2'(2''-Methoxycarbonylethyl)-1',3',5',7'-tetramethyl-4',4'-difluoro-4'-bora-3a',4a'-diaza-s-indacen-6'-yl]propionic acid methyl ester
Chemical name	Methyl 3-{4,4-difluoro-2-[2-(methoxycarbonyl)ethyl]-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-<i>s</i>-indacen-6-yl}propionate
Formula	C21 H27 B F2 N2 O4
Calculated formula	C21 H27 B F2 N2 O4
SMILES	c1(c(c(n2[B]([n]3c(c(c(c3=Cc12)C)CCC(=O)OC)C)(F)F)C)CCC(=O)OC)C
Title of publication	Redetermined structure of methyl 3-{4,4-difluoro-2-[2-(methoxycarbonyl)ethyl]-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacen-6-yl}propionate
Authors of publication	Schollmeyer, Dieter; Jochen, Matthias; Detert, Heiner
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	9
Pages of publication	x240884
a	11.9299 ± 0.0008 Å
b	21.6278 ± 0.0017 Å
c	8.2665 ± 0.0006 Å
α	90°
β	108.251 ± 0.006°
γ	90°
Cell volume	2025.6 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.1757
Residual factor for significantly intense reflections	0.0895
Weighted residual factors for significantly intense reflections	0.1824
Weighted residual factors for all reflections included in the refinement	0.2379
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1572657.cif
294848	2024-09-21	cif/ Adding structures of 1572657 via cif-deposit CGI script.	1572657.cif