Crystallography Open Database

Information card for entry 1516627

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Structure parameters

Formula	C16 H14 Cl2
Calculated formula	C16 H14 Cl2
SMILES	c1cc(ccc1[C@H](/C=C/c1ccc(cc1)Cl)C)Cl
Title of publication	Enantiospecific, nickel-catalyzed cross-couplings of allylic pivalates and arylboroxines.
Authors of publication	Srinivas, Harathi D.; Zhou, Qi; Watson, Mary P.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	13
Pages of publication	3596 - 3599
a	5.6849 ± 0.0008 Å
b	7.6858 ± 0.001 Å
c	32.425 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1416.7 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.029
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516627.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516627.cif
119276	2014-07-05	cif/ Updating files of 1516627 Original log message: Adding full bibliography for 1516627.cif.	1516627.cif
117639	2014-06-15	cif/ Adding structures of 1516627 via cif-deposit CGI script.	1516627.cif