Crystallography Open Database

Information card for entry 1504635

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Structure parameters

Formula	C23 H17 Cl O2
Calculated formula	C23 H17 Cl O2
SMILES	Cl[C@]1(C=O)[C@]2(O[C@@](c3c2cccc3)(c2ccccc2)C1)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	8.2148 ± 0.0007 Å
b	13.1032 ± 0.0012 Å
c	16.4021 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1765.5 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
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	0.1838
Residual factor for significantly intense reflections	0.0856
Weighted residual factors for significantly intense reflections	0.1806
Weighted residual factors for all reflections included in the refinement	0.2353
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	1504635.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1504635.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.	1504635.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504635.cif
42240	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504635 via cif-deposit CGI script.	1504635.cif