Crystallography Open Database

Information card for entry 4031307

Preview

Coordinates	4031307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H16 O3
Calculated formula	C10 H16 O3
SMILES	O1C(=O)C[C@]2(C([C@@H](O)C[C@@H]12)(C)C)C
Title of publication	Enantiospecific Synthesis of Both Enantiomers of the Longtailed Mealybug Pheromone and Their Evaluation in a New Zealand Vineyard.
Authors of publication	Ramesh, Remya; Bell, Vaughn; Twidle, Andrew M.; Gonnade, Rajesh; Reddy, D. Srinivasa
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	15
Pages of publication	7785 - 7789
a	6.9872 ± 0.0007 Å
b	11.6575 ± 0.0012 Å
c	11.8586 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	965.92 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0356
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4031307.cif
154681	2015-09-06	cif/ Updating files of 4031307 Original log message: Adding full bibliography for 4031307.cif.	4031307.cif
152384	2015-07-22	cif/ Adding structures of 4031307 via cif-deposit CGI script.	4031307.cif