Crystallography Open Database

Information card for entry 2017483

2017482 << 2017483 >> 2017484

Preview

Coordinates	2017483.cif
Structure factors	2017483.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Common name	Erlotinib monohydrate
Chemical name	<i>N</i>-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine monohydrate
Formula	C22 H25 N3 O5
Calculated formula	C22 H25 N3 O5
SMILES	COCCOc1cc2c(ncnc2cc1OCCOC)Nc1cccc(c1)C#C.O
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	9.0227 ± 0.001 Å
b	10.4548 ± 0.0011 Å
c	13.2014 ± 0.0014 Å
α	98.705 ± 0.002°
β	108.738 ± 0.002°
γ	111.873 ± 0.002°
Cell volume	1041.1 ± 0.2 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	0.0487
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	2017483.cif 2017483.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.	2017483.cif 2017483.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.	2017483.cif 2017483.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2017483.cif 2017483.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.	2017483.cif 2017483.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2017483.cif 2017483.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017483.cif 2017483.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).	2017483.cif 2017483.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.	2017483.cif 2017483.hkl
986	2010-02-13	Adding FOBS data for the most recent Acta Cryst. deposition.	2017483.cif 2017483.hkl
984	2010-02-13	cif/2/ Depositing new structures from Acta-Cryst-C-2010_01 and Acta-Cryst-E-2010_01.	2017483.cif