Crystallography Open Database

Information card for entry 7243504

Preview

Coordinates	7243504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H25 N3 O3
Calculated formula	C25 H25 N3 O3
SMILES	c1(ccccc1)CN1c2c([C@]3(C1=O)[C@@H]1C(=O)N(C(=O)[C@@H]1[C@@H]1CCCN31)CC)cccc2.c1(ccccc1)CN1c2c([C@@]3(C1=O)[C@H]1C(=O)N(C(=O)[C@H]1[C@H]1CCCN31)CC)cccc2
Title of publication	Activator free diastereoselective 1,3-dipolar cycloaddition: a quick access to coumarin based spiro multi heterocyclic adducts
Authors of publication	Thadem, Nagender; Rajesh, Manda; Das, Saibal
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	48
Pages of publication	29934 - 29938
a	10.5361 ± 0.0002 Å
b	20.5984 ± 0.0004 Å
c	9.9179 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2152.45 ± 0.07 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1497
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
269085 (current)	2021-09-10	cif/ Adding structures of 7243503, 7243504, 7243505 via cif-deposit CGI script.	7243504.cif