Crystallography Open Database

Information card for entry 7244054

Preview

Coordinates	7244054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 N3 O4 P
Calculated formula	C30 H40 N3 O4 P
SMILES	P1(=O)(N[C@@H]2C(=C(Oc3ccccc23)C)C(=O)OCc2ccccc2)N([C@@H]2CCCC[C@H]2N1C(C)C)C(C)C
Title of publication	Asymmetric [4 + 2] cycloaddition synthesis of 4H-chromene derivatives facilitated by group-assisted-purification (GAP) chemistry
Authors of publication	Rouh, Hossein; Tang, Yao; Zhang, Sai; Ali, Ahmed I. M.; Surowiec, Kazimierz; Unruh, Daniel; Li, Guigen
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	63
Pages of publication	39790 - 39796
a	5.46724 ± 0.00004 Å
b	21.5006 ± 0.00015 Å
c	23.19943 ± 0.00016 Å
α	90°
β	90°
γ	90°
Cell volume	2727.07 ± 0.03 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271433 (current)	2021-12-15	cif/ Adding structures of 7244054 via cif-deposit CGI script.	7244054.cif