Crystallography Open Database

Information card for entry 4030587

Preview

Coordinates	4030587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 F2 O3 S
Calculated formula	C16 H14 F2 O3 S
SMILES	[C@H]12[C@@H]([C@H]([C@H](C=C1)C2)C(=O)C(F)(F)Sc1ccccc1)C(=O)O.[C@@H]12[C@H]([C@@H]([C@@H](C=C1)C2)C(=O)C(F)(F)Sc1ccccc1)C(=O)O
Title of publication	Synthesis of gem-Difluoromethylenated Polycyclic Cage Compounds.
Authors of publication	Masusai, Chonticha; Soorukram, Darunee; Kuhakarn, Chutima; Tuchinda, Patoomratana; Pakawatchai, Chaveng; Saithong, Saowanit; Reutrakul, Vichai; Pohmakotr, Manat
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	3
Pages of publication	1577 - 1592
a	8.5636 ± 0.0008 Å
b	9.5609 ± 0.0009 Å
c	10.2957 ± 0.001 Å
α	75.98 ± 0.002°
β	75.691 ± 0.002°
γ	72.424 ± 0.002°
Cell volume	765.76 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1235
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.1705
Weighted residual factors for all reflections included in the refinement	0.196
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
178484 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/05.	4030587.cif
132943	2015-03-04	cif/ Updating files of 4030584, 4030585, 4030586, 4030587 Original log message: Adding full bibliography for 4030584--4030587.cif.	4030587.cif
130761	2015-02-04	cif/ Adding structures of 4030587 via cif-deposit CGI script.	4030587.cif