3-[(<i>Z</i>)-Piperidin-1-ylmethylidene]-2,3-dihydro-1,4-benzodioxan-2-one
Bozzo, Concepción; Pujol, Maria D.; Solans, Xavier; Font-Bardia, Mercè; Acta Crystallographica Section C 54 (1998) 79–81; doi:10.1107/S0108270197012365

data_2006941
_publ_section_title
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 3-[(<i>Z</i>)-Piperidin-1-ylmethylidene]-2,3-dihydro-1,4-benzodioxan-2-one
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              79
_journal_page_last               81
_journal_paper_doi               10.1107/S0108270197012365
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C14 H15 N O3'
_chemical_formula_moiety         'C14 H15 N O3'
_chemical_formula_structural     'C14 H15 N O3'
_chemical_formula_sum            'C14 H15 N O3'
_chemical_formula_weight         245.27
_chemical_name_systematic        (Z)-3(H)-piperidinomethin-1,4-benzodioxin-2-one
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 118.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.994(3)
_cell_length_b                   16.534(4)
_cell_length_c                   9.428(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      12
_cell_volume                     1236.6(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CFEO (Solans, 1978)'
_computing_molecular_graphics    'ORTEP (Brueggemann & Schmid, 1990)'
_computing_publication_material  'CIFTAB (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.021
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3741
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.375
_refine_ls_extinction_coef       0.000(5)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.985
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.356
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.104
_refine_ls_R_factor_obs          .066
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1659P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.312
_refine_ls_wR_factor_obs         .197
_reflns_number_observed          2230
_reflns_number_total             3591
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ln1023.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1659P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1659P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1236.6(6)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2006941