Crystallography Open Database

Information card for entry 1554411

Preview

Coordinates	1554411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H38 Cl N5 O6
Calculated formula	C42 H38 Cl N5 O6
SMILES	c1cc(ccc1[C@@H]1[C@@H]2[C@H](N(c3ccccc3C)[C@H](c3ccccc3)C31C(=O)N(C(=O)N(C3=O)C)C)OC1=C([C@H]2c2ccccc2)C(=O)N(C)C(=O)N1C)Cl.c1cc(ccc1[C@H]1[C@H]2[C@@H](N(c3ccccc3C)[C@@H](c3ccccc3)C31C(=O)N(C(=O)N(C3=O)C)C)OC1=C([C@@H]2c2ccccc2)C(=O)N(C)C(=O)N1C)Cl
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	12.086 ± 0.003 Å
b	12.455 ± 0.003 Å
c	17.13 ± 0.004 Å
α	96.558 ± 0.009°
β	109.996 ± 0.008°
γ	107.812 ± 0.009°
Cell volume	2236.9 ± 1 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	0.2438
Residual factor for significantly intense reflections	0.1197
Weighted residual factors for significantly intense reflections	0.2511
Weighted residual factors for all reflections included in the refinement	0.3034
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	1554411.cif