Exploration of novel 2-alkylimino-1,3-thiazolines: T-type calcium channel inhibitory activity.
Han, Minsoo; Nam, Kee Dal; Shin, Dongyun; Jeong, Nakcheol; Hahn, Hoh-Gyu; Journal of combinatorial chemistry 12 (2010) 518–530; doi:10.1021/cc100041m

data_1502629
_publ_section_title
;
 Exploration of novel 2-alkylimino-1,3-thiazolines: T-type calcium channel
 inhibitory activity.
;
_journal_issue                   4
_journal_name_full               'Journal of combinatorial chemistry'
_journal_page_first              518
_journal_page_last               530
_journal_paper_doi               10.1021/cc100041m
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C30 H34 Cl N3 O2 S '
_chemical_formula_sum            'C30 H34 Cl N3 O2 S'
_chemical_formula_weight         536.13
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.309(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.497(8)
_cell_length_b                   12.466(3)
_cell_length_c                   11.636(3)
_cell_measurement_reflns_used    7426
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     5511(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9932
_diffrn_measured_fraction_theta_max 0.9932
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.169
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26126
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2272.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6281
_refine_ls_R_factor_gt           0.1630
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1817P)^2^+0.4258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.4380
_reflns_number_gt                0
_reflns_number_total             25453
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cc100041m_si_004.cif
_cod_data_source_block           '_HMS-234'
_cod_original_cell_volume        5510(2)
_cod_original_formula_sum        'C30 H34 Cl N3 O2 S '
_cod_database_code               1502629