Crystallography Open Database

Information card for entry 1534113

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Structure parameters

Formula	C19 H18 N2 O2
Calculated formula	C19 H18 N2 O2
SMILES	O=C(OCC)c1nc([nH]c1c1ccc(cc1)C)c1ccccc1
Title of publication	Tuning the Annulation Reactivity of Vinyl Azides and Carbazates: A Divergent Synthesis of Aza-pyrimidinones and Imidazoles.
Authors of publication	Shao, Jiaan; Liu, Xingyu; Shu, Ke; Tang, Pai; Luo, Jing; Chen, Wenteng; Yu, Yongping
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	18
Pages of publication	4502 - 4505
a	11.7071 ± 0.001 Å
b	15.8544 ± 0.0013 Å
c	9.4636 ± 0.0007 Å
α	90°
β	113.637 ± 0.01°
γ	90°
Cell volume	1609.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301778 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/53 Each referenced PubChem compound corresponds to the full crystal structure.	1534113.cif
160465	2015-10-06	cif/ Adding structures of 1534113 via cif-deposit CGI script.	1534113.cif