Crystallography Open Database

Information card for entry 2231220

Preview

Coordinates	2231220.cif
Structure factors	2231220.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(2<i>RS</i>,3<i>SR</i>,10<i>SR</i>,11<i>RS</i>)-3,10-Diphenoxy-18,21-dioxa-5,8- diazapentacyclo[20.4.0.0^2,5^.0^8,11^.0^12,17^]hexacosa- 1(26),12,14,16,22,24-hexaene-4,9-dione ethyl acetate hemisolvate
Formula	C36 H34 N2 O7
Calculated formula	C36 H34 N2 O7
SMILES	O=C1N2[C@H](c3c(OCCOc4c([C@H]5N(C(=O)[C@H]5Oc5ccccc5)CC2)cccc4)cccc3)[C@@H]1Oc1ccccc1.O=C1N2[C@@H](c3c(OCCOc4c([C@@H]5N(C(=O)[C@@H]5Oc5ccccc5)CC2)cccc4)cccc3)[C@H]1Oc1ccccc1.O(C(=O)C)CC
Title of publication	(2<i>RS</i>,3<i>SR</i>,10<i>SR</i>,11<i>RS</i>)-3,10-Diphenoxy-18,21-dioxa-5,8-diazapentacyclo[20.4.0.0^2,5^.0^8,11^.0^12,17^]hexacosa-1(26),12,14,16,22,24-hexaene-4,9-dione ethyl acetate hemisolvate
Authors of publication	Suresh, J.; Arumugam, Natarajan; Almansour, Abdulrahman I.; Karama, Usama; Lakshman, P. L. Nilantha
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	8
Pages of publication	o2203
a	18.037 ± 0.003 Å
b	17.201 ± 0.003 Å
c	21.589 ± 0.004 Å
α	90°
β	108.722 ± 0.01°
γ	90°
Cell volume	6344 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1115
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1748
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181234 (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 2/23/12.	2231220.cif 2231220.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.	2231220.cif 2231220.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2231220.cif 2231220.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2231220.cif 2231220.hkl
27511	2011-10-06	hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals.	2231220.cif 2231220.hkl
27133	2011-09-29	../uploads/cif-deposit/cod/cif Adding structures of 2231220 via cif-deposit CGI script.	2231220.cif