Crystallography Open Database

Information card for entry 7225077

Preview

Coordinates	7225077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N4 O2.5
Calculated formula	C20 H21 N4 O2.5
SMILES	O=C1Nc2c(C31c1c(n[nH]c1C)NC1=C3C(=O)CC(C1)(C)C)cccc2.O
Title of publication	Synthetic, mechanistic and kinetic studies on the organo-nanocatalyzed synthesis of oxygen and nitrogen containing spiro compounds under ultrasonic conditions
Authors of publication	Singh, Nongthombam Geetmani; Lily, Makroni; Devi, Shougaijam Premila; Rahman, Noimur; Ahmed, Aziz; Chandra, Asit K.; Nongkhlaw, Rishanlang
Journal of publication	Green Chem.
Year of publication	2016
Journal volume	18
Journal issue	15
Pages of publication	4216
a	15.4558 ± 0.0007 Å
b	18.7716 ± 0.001 Å
c	26.327 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	7638.3 ± 0.6 Å³
Cell temperature	294.3 ± 0.5 K
Ambient diffraction temperature	294.3 ± 0.5 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0955
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1366
Goodness-of-fit parameter for all reflections included in the refinement	1.0392
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
193656 (current)	2017-03-04	cif/7: Fixing Z values and formulae	7225077.cif
185554	2016-08-07	cif/ Updating files of 7225077, 7225078 Original log message: Adding full bibliography for 7225077--7225078.cif.	7225077.cif
182450	2016-05-03	cif/ Adding structures of 7225077, 7225078 via cif-deposit CGI script.	7225077.cif