Crystallography Open Database

Information card for entry 2238387

Preview

Coordinates	2238387.cif
Structure factors	2238387.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	1'-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-1''-(prop-2-en-1-yl)-2',3',5',6',7',7a'-hexahydro-1'<i>H</i>-dispiro[1-benzopyran-3,2'-pyrrolizine-3',3''-indoline]-2'',4-dione 0.75-hydrate
Formula	C40 H35.5 N4 O3.75
Calculated formula	C40 H35.5 N4 O3.75
SMILES	c1ccccc1c1c(cn(c2ccccc2)n1)[C@@H]1[C@H]2CCCN2[C@@]2(c3ccccc3N(C2=O)CC=C)[C@]21C(=O)c1ccccc1OC2.O.c1ccccc1c1c(cn(c2ccccc2)n1)[C@H]1[C@@H]2CCCN2[C@]2(c3ccccc3N(C2=O)CC=C)[C@@]21C(=O)c1ccccc1OC2.O
Title of publication	1'-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-1''-(prop-2-en-1-yl)-2',3',5',6',7',7a'-hexahydro-1'<i>H</i>-dispiro[1-benzopyran-3,2'-pyrrolizine-3',3''-indoline]-2'',4-dione 0.75-hydrate
Authors of publication	Jagadeesan, G.; Kathirvelan, D.; Haribabu, J.; Reddy, B. S. R.; Sethusankar, K.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	8
Pages of publication	o1194 - o1195
a	11.451 ± 0.002 Å
b	13.496 ± 0.002 Å
c	20.815 ± 0.003 Å
α	90°
β	96.206 ± 0.009°
γ	90°
Cell volume	3198 ± 0.9 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1298
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
181305 (current)	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 2/23/83.	2238387.cif 2238387.hkl
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2238387.cif 2238387.hkl
89416	2013-10-25	cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr.	2238387.cif 2238387.hkl
89414	2013-10-24	cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures.	2238387.cif 2238387.hkl
88231	2013-09-04	cif/ Adding structures of 2238387 via cif-deposit CGI script.	2238387.cif