Crystallography Open Database

Information card for entry 7206693

7206692 << 7206693 >> 7206694

Preview

Coordinates	7206693.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5H-dibenz(b,f)azepine-5-carboxamide 2-(1-((4- chlorophenyl)carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid (1/1)
Chemical name	5H-dibenz[b,f]azepine-5-carboxamide 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid (1/1)
Formula	C34 H28 Cl N3 O5
Calculated formula	C34 H28 Cl N3 O5
SMILES	N1(c2ccccc2C=Cc2c1cccc2)C(=O)N.n1(c(c(c2c1ccc(c2)OC)CC(=O)O)C)C(=O)c1ccc(cc1)Cl
Title of publication	A carbamazepine-indomethacin (1 : 1) cocrystal produced by milling
Authors of publication	Majumder, Mridul; Buckton, Graham; Rawlinson-Malone, Clare; Williams, Adrian C.; Spillman, Mark J.; Shankland, Norman; Shankland, Kenneth
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	21
Pages of publication	6327
a	10.2447 ± 0.0003 Å
b	29.148 ± 0.001 Å
c	10.2114 ± 0.0003 Å
α	90°
β	106.636 ± 0.002°
γ	90°
Cell volume	2921.62 ± 0.16 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Method of determination	powder diffraction
Diffraction radiation wavelength	1.54056 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7206693.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206693.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206693.cif
29985	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 7206693 via cif-deposit CGI script.	7206693.cif