Crystallography Open Database

Information card for entry 4513622

Preview

Coordinates	4513622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H39 N5 O8
Calculated formula	C37 H39 N5 O8
SMILES	COC(=O)c1cc2c(cc1)N(C(c1c3c(c(c4ccccc4)n21)C(=O)N(C(=O)N3C)C)c1ccc(cc1)N(=O)=O)CC(C)C.CCOC(=O)C
Title of publication	Skeletally Diverse Synthesis of Innovative [2,1-c]-1,4-Oxazepine and [1,4]-Quinoxaline Systems.
Authors of publication	Lee, Chia-Hsin; Wu, Wen-Chun; Dangate, Prasad S.; Shen, Li-Ching; Chung, Wen-Sheng; Sun, Chung-Ming
Journal of publication	ACS combinatorial science
Year of publication	2015
Journal volume	17
Journal issue	10
Pages of publication	623 - 630
a	8.1145 ± 0.0012 Å
b	14.457 ± 0.002 Å
c	15.454 ± 0.003 Å
α	69.4 ± 0.004°
β	79.555 ± 0.004°
γ	83.787 ± 0.004°
Cell volume	1666.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1073
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
170032 (current)	2015-11-06	cif/ Updating files of 4513621, 4513622 Original log message: Adding full bibliography for 4513621--4513622.cif.	4513622.cif
157202	2015-09-18	cif/ Adding structures of 4513622 via cif-deposit CGI script.	4513622.cif