Crystallography Open Database

Information card for entry 7217721

Preview

Coordinates	7217721.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(4-methoxyphenyl)-2-(naphthalen-2-yl)-5-phenyl-1H-pyrrole- 3-carbaldehyde
Formula	C28 H21 N O2
Calculated formula	C28 H21 N O2
SMILES	n1(c(c(cc1c1ccccc1)C=O)c1ccc2ccccc2c1)c1ccc(cc1)OC
Title of publication	Direct catalytic synthesis of densely substituted 3-formylpyrroles from imines and 1,4-ketoaldehydes
Authors of publication	Kumar, Indresh; Mir, Nisar A.; Ramaraju, Panduga; Singh, Deepika; Kant, Rajani; Gupta, Vivek
Journal of publication	RSC Advances
Year of publication	2014
a	12.6491 ± 0.0008 Å
b	7.9932 ± 0.0004 Å
c	21.9541 ± 0.0013 Å
α	90°
β	105.45 ± 0.007°
γ	90°
Cell volume	2139.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0962
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	0.918
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
180508 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/77.	7217721.cif
121911	2014-08-13	cif/ Adding structures of 7217721 via cif-deposit CGI script.	7217721.cif