Diethyl 4-(4-chloro-2-propyl-1<i>H</i>-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate monohydrate
Rasheeda, Kedila; Samshuddin, Seranthimata; Swathi, Phadke N.; Alva, Vijaya D. P.; Mague, Joel T.; Ramli, Youssef; IUCrData 3 (2018) x181470–; doi:10.1107/S2414314618014700

data_1550082
_publ_section_title
;
 Diethyl
 4-(4-chloro-2-propyl-1<i>H</i>-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
 monohydrate
;
_journal_coeditor_code           SJ4194
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x181470
_journal_paper_doi               10.1107/S2414314618014700
_journal_volume                  3
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C19 H26 Cl N3 O4, H2 O'
_chemical_formula_moiety         'C19 H26 Cl N3 O4, H2 O'
_chemical_formula_sum            'C19 H28 Cl N3 O5'
_chemical_formula_weight         413.89
_chemical_name_systematic
;Diethyl
4-(4-chloro-2-propyl-1<i>H</i>-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate monohydrate
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5308(11)
_cell_length_b                   8.5308(11)
_cell_length_c                   31.893(4)
_cell_measurement_reflns_used    7831
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.2808
_cell_measurement_theta_min      2.3875
_cell_volume                     2321.0(5)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            21675
_diffrn_reflns_theta_full        27.950
_diffrn_reflns_theta_max         27.980
_diffrn_reflns_theta_min         2.387
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.195
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.221
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1897 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5536
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1247P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                4641
_reflns_number_total             5536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4194sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2321.0(7)
_cod_database_code               1550082
_cod_database_fobs_code          1550082
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.963
_shelx_hkl_checksum              43091
_shelx_res_checksum              84559