Crystallography Open Database

Information card for entry 2019335

2019334 << 2019335 >> 2019336

Preview

Coordinates	2019335.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Z-17alpha-Propenyl-3,3-trimethylenedioxy-estr-5(10)-ene-17-ole
Formula	C24 H36 O3
Calculated formula	C24 H36 O3
SMILES	C/C=C\[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC1(C2)OCCCO1
Title of publication	Invarioms for improved absolute structure determination of light-atom crystal structures
Authors of publication	Dittrich, B.; Strumpel, M.; Schäfer, M.; Spackman, M. A.; Koritsánszky, T.
Journal of publication	Acta Crystallographica Section A Foundations of Crystallography
Year of publication	2006
Journal volume	62
Journal issue	3
Pages of publication	217 - 223
a	7.7228 ± 0.0004 Å
b	14.2576 ± 0.0008 Å
c	18.7153 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2060.72 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0497
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for all reflections included in the refinement	0.0363
Goodness-of-fit parameter for all reflections included in the refinement	1.2396
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019335.cif
171462	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 2.	2019335.cif
97519	2014-01-29	cif/ Adding structures of 2019335 via cif-deposit CGI script.	2019335.cif