Crystallography Open Database

Information card for entry 4116271

Preview

Coordinates	4116271.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,4-dimethylbenzo[c]phenanthrene
Formula	C20 H16
Calculated formula	C20 H16
Title of publication	Methyl Group-Induced Helicity in 1,4-Dimethylbenzo[c]phenanthrene and Its Metabolites: Synthesis, Physical, and Biological Properties
Authors of publication	Mahesh K. Lakshman; Panna L. Kole; Surendrakumar Chaturvedi; Joseph H. Saugier; Herman J. C. Yeh; Jenny P. Glusker; H. L. Carrell; Amy K. Katz; Carol E. Afshar; Won-Mohaiza Dashwood; Gary Kenniston; William M. Baird
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	12629 - 12636
a	8.812 ± 0.003 Å
b	8.266 ± 0.002 Å
c	9.497 ± 0.008 Å
α	90°
β	103.47 ± 0.04°
γ	90°
Cell volume	672.7 ± 0.6 Å³
Cell temperature	120 K
Number of distinct elements	2
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.06
Weighted residual factors for all reflections	0.127
Weighted residual factors for significantly intense reflections	0.126
RFsqd	0.094
Goodness-of-fit parameter for all reflections	2.556
Goodness-of-fit parameter for significantly intense reflections	2.577
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4116271.cif
178933	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/62.	4116271.cif
120077	2014-07-11	Adding DOIs to range 4/11 structures.	4116271.cif
70852	2013-01-05	cif/ Adding structures of 4116271 via cif-deposit CGI script.	4116271.cif