Crystallography Open Database

Information card for entry 4501100

Preview

Coordinates	4501100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N O2
Calculated formula	C20 H21 N O2
SMILES	O=C1Nc2c(C1=O)cc(cc2)c1ccc(cc1)CCCCCC
Title of publication	Synthesis and Supramolecular Organization of 5-(4-Alkylphenyl)isatin
Authors of publication	Porada, Jan H.; Neudörfl, Jörg; Blunk, Dirk
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	8
Pages of publication	3648
a	6.6247 ± 0.0009 Å
b	8.1841 ± 0.001 Å
c	31.834 ± 0.004 Å
α	87.327 ± 0.004°
β	87.833 ± 0.003°
γ	89.486 ± 0.004°
Cell volume	1722.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1449
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1473
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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
179542 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/11.	4501100.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501100.cif
34754	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501100 via cif-deposit CGI script.	4501100.cif