Crystallography Open Database

Information card for entry 1554410

Preview

Coordinates	1554410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H42 Cl N5 O8
Calculated formula	C44 H42 Cl N5 O8
SMILES	c1(ccccc1[C@H]1C2C(=O)N(C)C(=O)N(C)C=2O[C@H]2[C@@H]1[C@H](c1ccc(C)cc1)C1([C@H](c3c(cccc3)OC)N2c2ccc(cc2)Cl)C(=O)N(C)C(=O)N(C)C1=O)OC.c1(ccccc1[C@@H]1C2C(=O)N(C)C(=O)N(C)C=2O[C@@H]2[C@H]1[C@@H](c1ccc(C)cc1)C1([C@@H](c3c(cccc3)OC)N2c2ccc(cc2)Cl)C(=O)N(C)C(=O)N(C)C1=O)OC
Title of publication	Domino aza/oxa-hetero-Diels‒Alder reaction for construction of novel spiro[pyrido[3′,2′:5,6]pyrano[2,3-d]pyrimidine-7,5′-pyrimidine]
Authors of publication	Yang, Wen-Juan; Sun, Qiu; Sun, Jing; Yan, Chao-Guo
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	18
Pages of publication	2754
a	17.135 ± 0.003 Å
b	17.343 ± 0.003 Å
c	20.802 ± 0.003 Å
α	106.696 ± 0.004°
β	98.131 ± 0.004°
γ	118.106 ± 0.003°
Cell volume	4934.7 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1882
Residual factor for significantly intense reflections	0.0908
Weighted residual factors for significantly intense reflections	0.2191
Weighted residual factors for all reflections included in the refinement	0.2653
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
237209 (current)	2019-11-24	cif/ Adding structures of 1554410, 1554411 via cif-deposit CGI script.	1554410.cif