Crystallography Open Database

Information card for entry 4111837

Preview

Coordinates	4111837.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3A4MP
Chemical name	3-Amino-4-methylphenol
Formula	C7 H9 N O
Calculated formula	C7 H9 N O
SMILES	Oc1cc(N)c(cc1)C
Title of publication	Crystal Structure Prediction of Aminols: Advantages of a Supramolecular Synthon Approach with Experimental Structures
Authors of publication	Archan Dey; Michael T. Kirchner; Venu R. Vangala; Gautam R. Desiraju; Raju Mondal; Judith A. K. Howard
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	10545 - 10559
a	7.5998 ± 0.0002 Å
b	18.386 ± 0.0005 Å
c	9.9035 ± 0.0003 Å
α	90°
β	110.172 ± 0.001°
γ	90°
Cell volume	1298.93 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4111837.cif
171491	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4.	4111837.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111837.cif
63449	2012-08-01	cif/ Adding structures of 4111837 via cif-deposit CGI script.	4111837.cif