Crystallography Open Database

Information card for entry 2101004

Preview

Coordinates	2101004.cif
Original IUCr paper	HTML

Structure parameters

Formula	C21 H14 Cl N3 O2
Calculated formula	C21 H14 Cl N3 O2
SMILES	N1/C(N(C(=O)c2ccccc12)c1ccc(cc1)Cl)=C\C(=O)c1ccncc1
Title of publication	Structural and molecular modeling studies of quinazolinone anticonvulsants
Authors of publication	Duke, N. E. C.; Codding, P. W.
Journal of publication	Acta Crystallographica Section B
Year of publication	1993
Journal volume	49
Journal issue	4
Pages of publication	719 - 726
a	13.9347 ± 0.0007 Å
b	9.6794 ± 0.0006 Å
c	25.962 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3501.7 ± 0.3 Å³
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	Cu
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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