Crystallography Open Database

Information card for entry 4034753

Preview

Coordinates	4034753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 B N3 O7 S
Calculated formula	C21 H26 B N3 O7 S
SMILES	s1c(nc(c1)[B]12OC(=O)C[N]2(CC(=O)O1)C)N(C(=O)OC(C)(C)C)Cc1ccc(OC)cc1
Title of publication	Preparation of 3,4-Substituted-5-Aminopyrazoles and 4-Substituted-2-Aminothiazoles.
Authors of publication	Havel, Stepan; Khirsariya, Prashant; Akavaram, Naresh; Paruch, Kamil; Carbain, Benoit
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	24
Pages of publication	15380 - 15405
a	40.1484 ± 0.0011 Å
b	10.5557 ± 0.0003 Å
c	11.3092 ± 0.0003 Å
α	90°
β	97.518 ± 0.003°
γ	90°
Cell volume	4751.6 ± 0.2 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	0.0973
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.1893
Weighted residual factors for all reflections included in the refinement	0.1961
Goodness-of-fit parameter for all reflections included in the refinement	1.216
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
226276 (current)	2019-11-11	cif/ Adding structures of 4034753 via cif-deposit CGI script.	4034753.cif