Polymorphs and hydrates of the anticancer drug erlotinib: X-ray crystallography, phase transition and biopharmaceutical studies
Thorat, Shridhar H.; George, Christy P.; Shaligram, Parth S.; P. R., Suresha; Gonnade, Rajesh G.; CrystEngComm 23 (2021) 3961–3974; doi:10.1039/D1CE00032B

data_7242721
_publ_section_title
;
 Polymorphs and hydrates of the anticancer drug erlotinib: X-ray
 crystallography, phase transition and biopharmaceutical studies
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              3961
_journal_page_last               3974
_journal_paper_doi               10.1039/D1CE00032B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C22 H23 N3 O4, 3H2O'
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_audit_update_record
;
2020-12-28 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
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_cell_volume                     2248.34(11)
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_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
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_diffrn_measurement_device       '\k-geometry diffractometer'
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_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.180
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0464
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.9966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1146
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_reflns_number_gt                6127
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           ETB_FORM_IV
_cod_depositor_comments
'Adding full bibliography for 7242719--7242721.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242721
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.978
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_shelx_res_checksum              40299
_shelx_hkl_checksum              9461