Crystallography Open Database

Information card for entry 4027055

Preview

Structure parameters

Formula	C19 H17 N O3
Calculated formula	C19 H17 N O3
SMILES	O1C(=O)N(C(=C\c2ccccc2)/C1(C)C)C(=O)c1ccccc1
Title of publication	N-Heterocyclic Carbene Catalyzed Domino Cyclization of Propargylic Alcohols and Benzoyl Isocyanates
Authors of publication	Kyoung A Jo; Muchchintala Maheswara; Eunyoung Yoon; Yun Yeong Lee; Hoseop Yun; Eun Joo Kang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2924 - 2928
a	20.5963 ± 0.0017 Å
b	10.163 ± 0.0007 Å
c	15.4331 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3230.5 ± 0.4 Å³
Cell temperature	290 ± 1 K
Ambient diffraction temperature	290 ± 1 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	0.1418
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027055.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027055.cif
178449	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027055.cif
81123	2013-04-14	cif/ Adding structures of 4027055 via cif-deposit CGI script.	4027055.cif