Crystallography Open Database

Information card for entry 4038554

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Structure parameters

Formula	C29 H21 N
Calculated formula	C29 H21 N
SMILES	n1c2cc(C)cc(C)c2c(c2c1c1c(c3ccccc23)cccc1)c1ccccc1
Title of publication	Application of Povarov Reaction in Biaryls under Iron Catalysis for the General Synthesis of Dibenzo[a, c]acridines.
Authors of publication	Chakraborty, Baitan; Kar, Abhishek; Chanda, Rupsa; Jana, Umasish
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	9.4336 ± 0.0013 Å
b	19.646 ± 0.003 Å
c	10.9945 ± 0.0014 Å
α	90°
β	106.121 ± 0.005°
γ	90°
Cell volume	1957.5 ± 0.5 Å³
Cell temperature	152 ± 2 K
Ambient diffraction temperature	152 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1199
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.1877
Weighted residual factors for all reflections included in the refinement	0.2171
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038554.cif
254037	2020-07-07	cif/ Adding structures of 4038554 via cif-deposit CGI script.	4038554.cif