Crystallography Open Database

Information card for entry 7247386

Preview

Coordinates	7247386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H27 N O8
Calculated formula	C37 H27 N O8
SMILES	O=C1c2ccccc2C(=O)C21[C@@H](c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@@H](c1ccccc1)[C@H](N(=O)=O)[C@@H]2C(=O)OCC.O=C1c2ccccc2C(=O)C21[C@H](c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@H](c1ccccc1)[C@@H](N(=O)=O)[C@H]2C(=O)OCC
Title of publication	Multicomponent reaction (MCR) for constructing bis-spirocyclohexane skeletons using β-nitrostyrene derived MBH acetates, 1,3-indanedione and aldehydes via [1 + 1 + 1 + 3] annulation
Authors of publication	Gudise, Veera Babu; Anwar, Shaik
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	39
Pages of publication	27456 - 27460
a	9.9122 ± 0.0011 Å
b	16.519 ± 0.002 Å
c	18.845 ± 0.002 Å
α	90°
β	103.554 ± 0.006°
γ	90°
Cell volume	2999.7 ± 0.6 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1236
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
286334 (current)	2023-09-14	cif/ Adding structures of 7247385, 7247386, 7247387 via cif-deposit CGI script.	7247386.cif