4-Aminoquinaldine monohydrate polymorphism: prediction and impurity aided discovery of a difficult to access stable form
Braun, Doris E.; Oberacher, Herbert; Arnhard, Kathrin; Orlova, Maria; Griesser, Ulrich J.; CrystEngComm 18 (2016) 4053–; doi:10.1039/C5CE01758K

data_7225384
_publ_section_title
;
 4-Aminoquinaldine monohydrate polymorphism: prediction and impurity aided
 discovery of a difficult to access stable form
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4053
_journal_paper_doi               10.1039/C5CE01758K
_journal_volume                  18
_journal_year                    2016
_chemical_compound_source        synthesis
_chemical_formula_analytical     'C10 H12 N2 O'
_chemical_formula_moiety         'C10 H10 N2, H2 O'
_chemical_formula_structural     'C10 H12 N2 O'
_chemical_formula_sum            'C10 H12 N2 O'
_chemical_formula_weight         176.22
_chemical_melting_point          386
_chemical_name_common            '4-aminoquinaldine monohydrate'
_chemical_name_systematic        ' 2-Methyl-4-quinolinamine'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2015-08-19 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 92.226(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   4.7832(5)
_cell_length_b                   12.0775(4)
_cell_length_c                   16.3371(5)
_cell_measurement_temperature    290
_cell_volume                     943.07(11)
_computing_structure_refinement  FULLPROF.2000
_diffrn_ambient_temperature      290
_diffrn_detector_type            'Mythen 1K'
_diffrn_measurement_device_type  'STOE stadi mp'
_diffrn_radiation_monochromator  Ge(111)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'X-ray tube'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'Not Measured'
_pd_char_colour                  colourless
_pd_char_particle_morphology     powder
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.009001
_pd_meas_2theta_range_max        120.20000
_pd_meas_2theta_range_min        5.05400
_pd_meas_number_of_points        12795
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.009001
_pd_proc_2theta_range_max        120.2071
_pd_proc_2theta_range_min        5.0611
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        4.29
_pd_proc_ls_prof_wR_expected     3.01
_pd_proc_ls_prof_wR_factor       5.82
_pd_proc_wavelength              1.540560
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   3.71
_refine_ls_number_parameters     23
_refine_ls_number_reflns         1824
_refine_ls_number_restraints     36
_refine_ls_R_I_factor            7.0966
_cod_data_source_file            c5ce01758k2.cif
_cod_data_source_block           4-aminoquinaldine_monohydrate_B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7225384
_pd_proc_ls_prof_cr_factor       15.6578
_pd_proc_ls_prof_cwr_factor      13.9786
_pd_proc_ls_prof_cwr_expected    7.2255
_pd_proc_ls_prof_chi2            3.71
_pd_proc_ls_prof_echi2           3.71