Crystallography Open Database

Information card for entry 2230936

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Structure parameters

Chemical name	3-{[3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}- 1,5-dimethyl-1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-dione
Formula	C22 H23 N3 O4
Calculated formula	C22.012 H23 N3.004 O4.004
SMILES	COc1ccc(cc1)C1=NOC(C1)CC1C(=O)N(C)c2c(N(C1=O)C)cccc2
Title of publication	3-{[3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-1,5-dimethyl-1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-dione
Authors of publication	Dardouri, Rachida; Rodi, Yousef Kandri; Saffon, Natalie; Essassi, El Mokhtar; Ng, Seik Weng
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	7
Pages of publication	o1729
a	28.0041 ± 0.0005 Å
b	15.4644 ± 0.0003 Å
c	9.035 ± 0.0002 Å
α	90°
β	93.235 ± 0.001°
γ	90°
Cell volume	3906.52 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0821
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.162
Weighted residual factors for all reflections included in the refinement	0.1785
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181231 (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 2/23/09.	2230936.cif 2230936.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.	2230936.cif 2230936.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2230936.cif 2230936.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.	2230936.cif 2230936.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2230936.cif 2230936.hkl
23417	2011-08-08	hkl/ Adding Fobs data for the recently deposited coordinates from IUCr.	2230936.cif 2230936.hkl
23263	2011-08-04	../uploads/cif-deposit/cod/cif Adding structures of 2230936 via cif-deposit CGI script.	2230936.cif