Crystallography Open Database

Information card for entry 7245081

Preview

Coordinates	7245081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N3 O3
Calculated formula	C22 H21 N3 O3
SMILES	C1(=O)C2(c3ccccc3N1)C1=C(CC(CC1=O)(C)C)Nc1c(cccc1)N2.O
Title of publication	Graphite oxide catalyzed one-pot synthesis of highly functionalized spirodibenzo[1,4]diazepine derivatives in aqueous ethanol medium
Authors of publication	Sarkar, Rajib; Dam, Binoyargha; Kyndiah, Lenida; Sarkar, Fillip Kumar; Gajurel, Sushmita; Pal, Amarta Kumar
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	14
Pages of publication	5579 - 5591
a	12.921 ± 0.003 Å
b	22.128 ± 0.005 Å
c	14.966 ± 0.004 Å
α	90°
β	113.873 ± 0.007°
γ	90°
Cell volume	3912.9 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1501
Residual factor for significantly intense reflections	0.0838
Weighted residual factors for significantly intense reflections	0.222
Weighted residual factors for all reflections included in the refinement	0.2658
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
296876 (current)	2024-12-16	cif/7: Fixing Z values and formulae	7245081.cif
277111	2022-08-06	cif/ Updating files of 7245081 Original log message: Adding full bibliography for 7245081.cif.	7245081.cif
276075	2022-06-17	cif/ Adding structures of 7245081 via cif-deposit CGI script.	7245081.cif