Crystallography Open Database

Information card for entry 7153328

Preview

Coordinates	7153328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H25 N O2
Calculated formula	C33 H25 N O2
SMILES	N1(C(=O)C23c4c(c5ccccc5C2C2(C1=O)C3c1c(cccc1)c1c2cccc1)cccc4)CCC
Title of publication	Reversal of regioselectivity (straight vs. cross ring closure) in the intramolecular [2+2] photocycloaddition of phenanthrene derivatives.
Authors of publication	Kohmoto, Shigeo; Hisamatsu, Shugo; Mitsuhashi, Hakuei; Takahashi, Masahiro; Masu, Hyuma; Azumaya, Isao; Yamaguchi, Kentaro; Kishikawa, Keiki
Journal of publication	Organic & biomolecular chemistry
Year of publication	2010
Journal volume	8
Journal issue	9
Pages of publication	2174 - 2179
a	12.4729 ± 0.0012 Å
b	13.3772 ± 0.0013 Å
c	13.8882 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2317.3 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
180319 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/33.	7153328.cif
93024	2014-01-12	cif/ Adding structures of 7153327, 7153328, 7153329 via cif-deposit CGI script.	7153328.cif