3-Acetamidoadamantane-1-carboxylic acid
Molčanov, Krešimir; Kojić-Prodić, Biserka; Basarić, Nikola; Mlinarić-Majerski, Kata; Acta Crystallographica Section E 62 (2006) o5406–o5408; doi:10.1107/S1600536806045417

data_2211350
_publ_section_title
;
 3-Acetamidoadamantane-1-carboxylic acid
;
_journal_coeditor_code           CV2133
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5406
_journal_page_last               o5408
_journal_paper_doi               10.1107/S1600536806045417
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H19 N1 O3'
_chemical_formula_moiety         'C13 H19 N1 O3'
_chemical_formula_sum            'C13 H19 N O3'
_chemical_formula_weight         237.29
_chemical_name_systematic
;
3-Acetamidoadamantane-1-carboxylic acid
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.073(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.3487(6)
_cell_length_b                   10.5295(5)
_cell_length_c                   17.2793(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      9
_cell_volume                     2398.31(19)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5262
_diffrn_reflns_theta_full        76.51
_diffrn_reflns_theta_max         76.51
_diffrn_reflns_theta_min         3.9
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.8921
_exptl_absorpt_correction_T_min  0.8445
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(8 reflections; North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.302
_refine_ls_extinction_coef       0.00042(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+0.8403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                3856
_reflns_number_total             5043
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2133.cif
_cod_data_source_block           I
_cod_original_cell_volume        2398.31(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C13 H19 N1 O3'
_cod_database_code               2211350
_cod_database_fobs_code          2211350