Crystallography Open Database

Information card for entry 1512370

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Structure parameters

Formula	C19 H19 N O
Calculated formula	C19 H19 N O
SMILES	c1cc(ccc1/C=C/C1N=C(c2ccccc2)CC1)OC
Title of publication	Palladium catalyzed cyclizations of oxime esters with 1,2-disubstituted alkenes: synthesis of dihydropyrroles.
Authors of publication	Race, Nicholas J.; Bower, John F.
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	17
Pages of publication	4616 - 4619
a	31.489 ± 0.002 Å
b	7.4022 ± 0.0005 Å
c	6.4814 ± 0.0005 Å
α	90°
β	100.894 ± 0.005°
γ	90°
Cell volume	1483.51 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
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.	1512370.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1512370.cif
89141	2013-10-09	cif/ Adding structures of 1512370 via cif-deposit CGI script.	1512370.cif