Crystallography Open Database

Information card for entry 4029895

Preview

Coordinates	4029895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 Cl O
Calculated formula	C17 H13 Cl O
SMILES	Clc1ccc2c(c1)[C@H]1C[C@@H](C2=O)[C@H]1c1ccccc1.Clc1ccc2c(c1)[C@@H]1C[C@H](C2=O)[C@@H]1c1ccccc1
Title of publication	Synthesis of Benzobicycloheptanones via the Trap of Photogenerated Ketene Methide Intermediate with Olefins.
Authors of publication	Liu, Qiang; Meng, Jiang; Liu, Yang; Yang, Chao; Xia, Wujiong
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	17
Pages of publication	8143 - 8155
a	19.2843 ± 0.0009 Å
b	19.2843 ± 0.0009 Å
c	7.3129 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2719.55 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	86
Hermann-Mauguin space group symbol	P 42/n
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178477 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/98.	4029895.cif
124763	2014-10-06	cif/ Updating files of 4029895 Original log message: Adding full bibliography for 4029895.cif.	4029895.cif
122502	2014-08-26	cif/ Adding structures of 4029895 via cif-deposit CGI script.	4029895.cif