Crystallography Open Database

Information card for entry 1504294

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Structure parameters

Formula	C18 H14 Cl N O
Calculated formula	C18 H14 Cl N O
SMILES	C1(=O)C(=C)[C@@H]([C@H]2Cc3c(cccc3)N12)c1cc(ccc1)Cl
Title of publication	Pd(II)/(t)Bu-quinolineoxazoline: an air-stable and modular chiral catalyst system for enantioselective oxidative cascade cyclization.
Authors of publication	He, Wei; Yip, Kai-Tai; Zhu, Nian-Yong; Yang, Dan
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	24
Pages of publication	5626 - 5628
a	7.621 ± 0.0015 Å
b	8.393 ± 0.0017 Å
c	22.728 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1453.8 ± 0.5 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	5
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	0.0469
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	0.72
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.	1504294.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.	1504294.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504294.cif
39579	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504294 via cif-deposit CGI script.	1504294.cif