Crystallography Open Database

Information card for entry 4030315

Preview

Coordinates	4030315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Br N2 O3
Calculated formula	C18 H17 Br N2 O4
SMILES	C1(=O)N(c2ccc(Br)cc2C1(O)C(=C)C(=O)Nc1ccccc1)C.O
Title of publication	Morita-Baylis-Hillman reaction of acrylamide with isatin derivatives.
Authors of publication	Singh, Radhey Mohan; Bharadwaj, Kishor Chandra; Tiwari, Dharmendra Kumar
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2014
Journal volume	10
Pages of publication	2975 - 2980
a	13.5133 ± 0.0016 Å
b	13.5483 ± 0.0008 Å
c	9.6825 ± 0.0005 Å
α	90°
β	92.293 ± 0.007°
γ	90°
Cell volume	1771.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.2039
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	0.943
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4030315.cif
129325	2015-01-03	cif/ Updating files of 4030315 Original log message: Adding full bibliography for 4030315.cif.	4030315.cif
128563	2014-12-13	cif/ Adding structures of 4030315 via cif-deposit CGI script.	4030315.cif