Stereoselective Synthesis of a MCHr1 Antagonist
Denise Andersen; Thomas Storz; Pingli Liu; Xin Wang; Leping Li; Pingchen Fan; Xiaoqi Chen; Alan Allgeier; Alain Burgos; Jason Tedrow; Jean Baum; Ying Chen; Rich Crockett; Liang Huang; Rashid Syed; Robert D. Larsen; Mike Martinelli; Journal of Organic Chemistry 72 (2007) 9648–9655; doi:10.1021/jo701894v

data_4023112
_publ_section_title
;
 Stereoselective Synthesis of a MCHr1 Antagonist
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9648
_journal_page_last               9655
_journal_paper_doi               10.1021/jo701894v
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C26 H30 Cl F3 N2 O4 '
_chemical_formula_sum            'C26 H30 Cl F3 N2 O4'
_chemical_formula_weight         526.98
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2005-01-24
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 100.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.749(3)
_cell_length_b                   7.451(2)
_cell_length_c                   13.531(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      23.0
_cell_volume                     1262.7(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.7139
_diffrn_measured_fraction_theta_max 0.7139
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3414
_diffrn_reflns_theta_full        65.14
_diffrn_reflns_theta_max         65.14
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.847
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     327
_refine_ls_number_reflns         2990
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1823P)^2^+1.1530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2570
_reflns_number_gt                2654
_reflns_number_total             3408
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo701894v-File002.cif
_cod_data_source_block           '_AMG009___________________'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C26 H30 Cl F3 N2 O4 '
_cod_database_code               4023112