Crystallography Open Database

Information card for entry 4027771

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Structure parameters

Formula	C26 H23 N3 O2
Calculated formula	C26 H23 N3 O2
SMILES	O=C(OCC)Cn1c(c2ccc(C)cc2)cc2n3c1c(nc3ccc2)c1ccccc1
Title of publication	Three-Component, One-Pot Sequential Synthesis of Functionalized Cyclazines: 3H-1,2a1,3-Triazaacenaphthylenes
Authors of publication	Hongpeng Sun; Huayong Zhou; Oleg Khorev; Ruwei Jiang; Ting Yu; Xin Wang; Yongli Du; Yi Ma; Tao Meng; Jingkang Shen
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10745 - 10751
a	14.4152 ± 0.0001 Å
b	15.5893 ± 0.0002 Å
c	18.6579 ± 0.0002 Å
α	90°
β	93.605 ± 0.001°
γ	90°
Cell volume	4184.56 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
201982 (current)	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.	4027771.cif
178456	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 4/02/77.	4027771.cif
81857	2013-04-17	cif/ Adding structures of 4027771 via cif-deposit CGI script.	4027771.cif