Crystallography Open Database

Information card for entry 2237653

Preview

Coordinates	2237653.cif
Structure factors	2237653.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Common name	4-(6-Benzyl-7-oxo-1,2,3,4,5,5a,5a^1^,6,7,7a,8,12b-dodecahydrobenzo\ [<i>f</i>]cycloocta[<i>cd</i>]isoindol-8-yl)benzonitrile
Chemical name	4-[3-Benzyl-2-oxo-3-azatetracyclo[8.7.1.0^4,18^.0^11,16^]octadeca-11(16),12,14-trien-17-yl]benzonitrile
Formula	C31 H30 N2 O
Calculated formula	C31 H30 N2 O
SMILES	c1ccccc1CN1[C@H]2CCCCC[C@H]3[C@@H]2[C@@H](C1=O)[C@@H](c1c3cccc1)c1ccc(cc1)C#N.c1ccccc1CN1[C@@H]2CCCCC[C@@H]3[C@H]2[C@H](C1=O)[C@H](c1c3cccc1)c1ccc(cc1)C#N
Title of publication	4-(6-Benzyl-7-oxo-1,2,3,4,5,5a,5a^1^,6,7,7a,8,12b-dodecahydrobenzo[<i>f</i>]cycloocta[<i>cd</i>]isoindol-8-yl)benzonitrile
Authors of publication	Zhang, Yu-Long; Hu, Yi-Min
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	4
Pages of publication	o550
a	10.027 ± 0.0011 Å
b	11.2196 ± 0.0013 Å
c	21.445 ± 0.002 Å
α	90°
β	102.912 ± 0.001°
γ	90°
Cell volume	2351.5 ± 0.4 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0616
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2237653.cif 2237653.hkl
181298	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/76.	2237653.cif 2237653.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2237653.cif 2237653.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2237653.cif 2237653.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2237653.cif 2237653.hkl
85393	2013-05-07	cif/ Adding structures of 2237653 via cif-deposit CGI script.	2237653.cif