Crystallography Open Database

Information card for entry 2017485

2017484 << 2017485 >> 2017486

Preview

Coordinates	2017485.cif
Structure factors	2017485.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Common name	Erlotinib fumaric acid hemisolvate dihydrate
Chemical name	<i>N</i>-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine fumaric acid hemisolvate dihydrate
Formula	C24 H29 N3 O8
Calculated formula	C24 H29 N3 O8
Title of publication	Multicomponent crystals of erlotinib
Authors of publication	Sridhar, B.; Ravikumar, K.; Krishnan, Harihara; Singh, A. N.
Journal of publication	Acta Crystallographica Section C
Year of publication	2010
Journal volume	66
Journal issue	1
Pages of publication	o33 - o38
a	7.967 ± 0.002 Å
b	13.248 ± 0.004 Å
c	13.745 ± 0.004 Å
α	108.916 ± 0.005°
β	106.673 ± 0.005°
γ	101.909 ± 0.005°
Cell volume	1240.9 ± 0.6 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1303
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2017485.cif 2017485.hkl
180843	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/74.	2017485.cif 2017485.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2017485.cif 2017485.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2017485.cif 2017485.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.	2017485.cif 2017485.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017485.cif 2017485.hkl
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2017485.cif 2017485.hkl
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2017485.cif 2017485.hkl
986	2010-02-13	Adding FOBS data for the most recent Acta Cryst. deposition.	2017485.cif 2017485.hkl
984	2010-02-13	cif/2/ Depositing new structures from Acta-Cryst-C-2010_01 and Acta-Cryst-E-2010_01.	2017485.cif