Crystallography Open Database

Information card for entry 1542991

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Structure parameters

Formula	C39 H35 N O9
Calculated formula	C39 H35 N O9
SMILES	O(C)c1c(OC)cc2c(c1)[C@H](C(=O)c1ccccc1)[C@H]([C@H]1[C@@H]2N=C(C)c2c1cc(OC(=O)C)cc2OC(=O)C)c1ccc(OC(=O)C)cc1.O(C)c1c(OC)cc2c(c1)[C@@H](C(=O)c1ccccc1)[C@@H]([C@@H]1[C@H]2N=C(C)c2c1cc(OC(=O)C)cc2OC(=O)C)c1ccc(OC(=O)C)cc1
Title of publication	Convenient One-Step Synthesis of Benzo[c]phenanthridines by Three-Component Reactions of Isochromenylium Tetrafluoroborates and Stilbenes in Acetonitrile.
Authors of publication	Chen, Gang-Gang; Wei, Jun-Qiang; Yang, Xiaoliang; Yao, Zhu-Jun
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	7
Pages of publication	1502 - 1505
a	11.535 ± 0.002 Å
b	12.207 ± 0.002 Å
c	24.328 ± 0.003 Å
α	90°
β	97.723 ± 0.002°
γ	90°
Cell volume	3394.5 ± 0.9 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0916
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1336
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1542991.cif
181381	2016-04-04	cif/ Adding structures of 1542991 via cif-deposit CGI script.	1542991.cif