Crystallography Open Database

Information card for entry 2241983

2241982 << 2241983 >> 2241984

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Structure parameters

Chemical name	4-(4b,8a-Dihydro-9<i>H</i>-pyrido[3,4-<i>b</i>]indol-1-yl)-7-methyl-2<i>H</i>-chromen-2-one
Formula	C21 H14 N2 O2
Calculated formula	C21 H14 N2 O2
SMILES	O1C(=O)C=C(c2ccc(cc12)C)c1nccc2c3ccccc3[nH]c12
Title of publication	Crystal structure of 4-(4b,8a-dihydro-9<i>H</i>-pyrido[3,4-<i>b</i>]indol-1-yl)-7-methyl-2<i>H</i>-chromen-2-one
Authors of publication	Samundeeswari, S.; Kulkarni, Manohar V.; Anil Kumar, G. N.
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	1
Pages of publication	56 - 58
a	10.6784 ± 0.0008 Å
b	8.0954 ± 0.0006 Å
c	17.9032 ± 0.0014 Å
α	90°
β	98.105 ± 0.005°
γ	90°
Cell volume	1532.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.131
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for all reflections included in the refinement	0.1659
Goodness-of-fit parameter for all reflections included in the refinement	0.944
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2241983.cif 2241983.hkl
189162	2016-12-17	cif/ hkl/ Adding structures of 2241983 via cif-deposit CGI script.	2241983.cif 2241983.hkl