Crystallography Open Database

Information card for entry 1504632

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Structure parameters

Formula	C23 H16 Cl2 O
Calculated formula	C23 H16 Cl2 O
SMILES	Cl[C@@H]1[C@H]2[C@]3(O[C@@](c4c3cccc4)(c3ccccc3)[C@@]12Cl)c1ccccc1.Cl[C@H]1[C@@H]2[C@@]3(O[C@](c4c3cccc4)(c3ccccc3)[C@]12Cl)c1ccccc1
Title of publication	The general synthesis and trapping of 3-substituted 1-chlorocyclopropenes.
Authors of publication	Lee, Gon-Ann; Chen, Ko Chou
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	9
Pages of publication	1843 - 1845
a	8.1975 ± 0.0002 Å
b	16.851 ± 0.0005 Å
c	26.2443 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3625.28 ± 0.18 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P c a b
Hall space group symbol	-P 2bc 2ac
Residual factor for all reflections	0.1614
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.1713
Weighted residual factors for all reflections included in the refinement	0.2159
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504632.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.	1504632.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504632.cif
42237	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504632 via cif-deposit CGI script.	1504632.cif