(2<i>SR</i>,3<i>RS</i>)-Methyl 2-(adamantan-1-yl)-3-phenylsulfonyl-3-(pyridin-2-ylsulfanyl)propanoate dichloromethane hemisolvate
Meza-León, Rosa-Luisa; Bernès, Sylvain; Ramírez Domínguez, Elsie; Sosa-Rivadeneyra, Martha; Quintero-Cortés, Leticia; Acta Crystallographica Section E 67 (2011) o981–o982; doi:10.1107/S1600536811010312

data_2229729
_publ_section_title
;
 (2<i>SR</i>,3<i>RS</i>)-Methyl
 2-(adamantan-1-yl)-3-phenylsulfonyl-3-(pyridin-2-ylsulfanyl)propanoate
 dichloromethane hemisolvate
;
_journal_coeditor_code           JJ2070
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o981
_journal_page_last               o982
_journal_paper_doi               10.1107/S1600536811010312
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H29 N O4 S2, 0.5C H2 Cl2'
_chemical_formula_moiety         'C25 H29 N O4 S2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C25.5 H30 Cl N O4 S2'
_chemical_formula_weight         514.08
_chemical_melting_point          418
_chemical_name_systematic
;
(2<i>SR</i>,3<i>RS</i>)-Methyl
2-(adamantan-1-yl)-3-phenylsulfonyl-3-(pyridin-2-ylsulfanyl)propanoate
dichloromethane hemisolvate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 101.254(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.709(4)
_cell_length_b                   27.820(6)
_cell_length_c                   14.448(3)
_cell_measurement_reflns_used    78
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      12.44
_cell_measurement_theta_min      4.78
_cell_volume                     5010(2)
_computing_cell_refinement       '<i>XSCANS</i> (Siemens, 1996)'
_computing_data_collection       '<i>XSCANS</i> (Siemens, 1996)'
_computing_data_reduction        '<i>XSCANS</i> (Siemens, 1996)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)  and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6603
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        40
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+7.2667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                2936
_reflns_number_total             4434
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2070.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C25.50 H30 Cl N O4 S2'
_cod_database_code               2229729
_cod_database_fobs_code          2229729