Crystallography Open Database

Information card for entry 7219732

7219731 << 7219732 >> 7219733

Preview

Coordinates	7219732.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Hamada_24_11_14
Formula	C56 H56 N6 O4
Calculated formula	C56 H56 N6 O4
SMILES	O=C1c2ccccc2CCC[C@@]21N(N=C(C1=NN([C@]3([C@@H]1c1ccccc1)C(=O)c1ccccc1CCC3)c1ccccc1)[C@H]2c1ccccc1)c1ccccc1.O=CN(C)C.CN(C=O)C.O=C1c2ccccc2CCC[C@]21N(N=C(C1=NN([C@@]3([C@H]1c1ccccc1)C(=O)c1ccccc1CCC3)c1ccccc1)[C@@H]2c1ccccc1)c1ccccc1.O=CN(C)C.CN(C=O)C
Title of publication	Ultrasound-Assisted Regio- and Stereoselective Synthesis of Bis-[1`,4`-diaryl-1-oxo-spiro-benzosuberane-2,5`-pyrazoline] Derivatives via 1,3-Dipolar Cycloaddition
Authors of publication	Behbehani, Haider; Ibrahim, Hamada Mohamed; Dawood, KM
Journal of publication	RSC Adv.
Year of publication	2015
a	11.0471 ± 0.0004 Å
b	18.9631 ± 0.0007 Å
c	22.9273 ± 0.0008 Å
α	90°
β	100.077 ± 0.002°
γ	90°
Cell volume	4728.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1282
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1396
Weighted residual factors for all reflections included in the refinement	0.1739
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54178 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180528 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/97.	7219732.cif
133066	2015-03-05	cif/ Adding structures of 7219732, 7219733, 7219734, 7219735, 7219736 via cif-deposit CGI script.	7219732.cif