2-(Adamantan-1-yl)-<i>N</i>-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
Bunev, Alexander S.; Sklyuev, Prokofij V.; Ostapenko, Gennady I.; Purygin, Petr P.; Khrustalev, Victor N.; Acta Crystallographica Section E 69 (2013) o1472–; doi:10.1107/S1600536813023313

data_2238545
_publ_section_title
;
 2-(Adamantan-1-yl)-<i>N</i>-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
;
_journal_coeditor_code           RK2412
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1472
_journal_paper_doi               10.1107/S1600536813023313
_journal_volume                  69
_journal_year                    2013
_chemical_formula_moiety         'C20 H24 N2 O2 S'
_chemical_formula_sum            'C20 H24 N2 O2 S'
_chemical_formula_weight         356.48
_chemical_melting_point_gt       485
_chemical_melting_point_lt       486
_chemical_name_systematic
;
2-(Adamantan-1-yl)-<i>N</i>-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                61.554(3)
_cell_angle_beta                 80.252(3)
_cell_angle_gamma                89.782(4)
_cell_formula_units_Z            4
_cell_length_a                   11.0114(13)
_cell_length_b                   13.6647(18)
_cell_length_c                   13.9230(18)
_cell_measurement_reflns_used    1305
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.76
_cell_volume                     1808.3(4)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2001)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2001)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 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      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0929
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17897
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         7124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0515P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                4424
_reflns_number_total             7124
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2412.cif
_cod_data_source_block           I
_cod_database_code               2238545
_cod_database_fobs_code          2238545