Crystallography Open Database

Information card for entry 7110581

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Structure parameters

Formula	C22 H24 O2
Calculated formula	C22 H24 O2
SMILES	O=C1[C@H](OCC)[C@@H](CCC\1=C/c1ccccc1)Cc1ccccc1.O=C1[C@@H](OCC)[C@H](CCC\1=C/c1ccccc1)Cc1ccccc1
Title of publication	Reaction of N-methyldihydropyridines with alkoxycarbene complexes of chromium and tungsten: sequential use of three carbonyl ligands of Cr(CO)6 for the formation of polyoxygenated compounds
Authors of publication	Rudler, Henri; Parlier, Andrée; Martin-Vaca, Blanca; Garrier, Eva; Vaissermann, Jacqueline
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	15
Pages of publication	1439
a	9.028 ± 0.004 Å
b	8.436 ± 0.008 Å
c	24.179 ± 0.008 Å
α	90°
β	99.328°
γ	90°
Cell volume	1817 ± 2 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.0645
Goodness-of-fit parameter for significantly intense reflections	1.1501
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110581.cif
211332	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7110581.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7110581.cif
95432	2014-01-28	cif/ Adding structures of 7110581, 7110582 via cif-deposit CGI script.	7110581.cif