Crystallography Open Database

Information card for entry 1504631

Preview

Coordinates	1504631.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(4-Bromophenyl)-1,2-bis(isopropoxycarbonyl)- 2,3-dihydro-1H-pyrazole-4-carboxylic acid
Formula	C18 H21 Br N2 O6
Calculated formula	C18 H21 Br N2 O6
SMILES	Brc1ccc(C2C(=CN(C(=O)OC(C)C)N2C(=O)OC(C)C)C(=O)O)cc1
Title of publication	Dimethyl sulfide induced [3+2] annulation strategy: an efficient synthesis of functionalized dihydropyrazole derivatives using the Baylis-Hillman bromides.
Authors of publication	Basavaiah, Deevi; Roy, Suparna
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	9
Pages of publication	1819 - 1821
a	9.9179 ± 0.0008 Å
b	9.9305 ± 0.0008 Å
c	12.1617 ± 0.001 Å
α	104.407 ± 0.001°
β	91.457 ± 0.001°
γ	116.62 ± 0.001°
Cell volume	1024.11 ± 0.14 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0747
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504631.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504631.cif
42236	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504629, 1504630, 1504631 via cif-deposit CGI script.	1504631.cif