The crystal structure of zwitterionic 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate hemihydrate
Chidan Kumar, C. S.; Sim, Ai Jia; Ng, Weng Zhun; Chia, Tze Shyang; Loh, Wan-Sin; Kwong, Huey Chong; Quah, Ching Kheng; Naveen, S.; Lokanath, N. K.; Warad, Ismail; Acta Crystallographica, Section E 73 (2017) 927–931; doi:10.1107/S2056989017007836

data_2242104
_publ_section_title
;
 The crystal structure of zwitterionic
 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate
 hemihydrate
;
_journal_coeditor_code           SJ5531
_journal_issue                   7
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              927
_journal_page_last               931
_journal_paper_doi               10.1107/S2056989017007836
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C15 H15 N3 O3, 0.5H2 O'
_chemical_formula_moiety         'C15 H15 N3 O3, 0.5(H2 O)'
_chemical_formula_sum            'C15 H16 N3 O3.5'
_chemical_formula_weight         294.31
_chemical_name_systematic
;
2-{[(4-Iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate
hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 103.729(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   21.3157(18)
_cell_length_b                   11.9883(8)
_cell_length_c                   22.8642(15)
_cell_measurement_reflns_used    8600
_cell_measurement_temperature    294
_cell_measurement_theta_max      21.24
_cell_measurement_theta_min      2.35
_cell_volume                     5675.8(7)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXL2013 (Sheldrick, 2015) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65196
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.81
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.131
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.286
_refine_ls_abs_structure_Flack   .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0647P)^2^+3.8981P]  where P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                3849
_reflns_number_total             5430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5531.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2242104