2-(<i>N</i>-Acetylamino)pent-4-ynamide
Crisp, Geoffrey T.; Jiang, Yin-Lin; Tiekink, Edward R.T.; Acta Crystallographica Section C 54 (1998) 436–437; doi:10.1107/S0108270197016429

data_2007132
_publ_contact_author
;
 Dr ERT TIEKINK,
 Department of Chemistry,
 The University of Adelaide,
 AUSTRALIA 5005
;
_publ_section_title
;
 2-(<i>N</i>-Acetylamino)pent-4-ynamide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              436
_journal_page_last               437
_journal_paper_doi               10.1107/S0108270197016429
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C7 H10 N2 O2'
_chemical_formula_sum            'C7 H10 N2 O2'
_chemical_formula_weight         154.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 97.780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5160(10)
_cell_length_b                   12.962(2)
_cell_length_c                   8.5500(10)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      25.2
_cell_volume                     825.29(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control  Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      213
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2143
_diffrn_reflns_theta_max         27.6
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        4.00
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             328.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.151
_refine_ls_hydrogen_treatment    'refall (located from a difference map)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1405
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0441
_refine_ls_shift/esd_max         0.0055
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + (0.021F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0511
_reflns_number_observed          1405
_reflns_number_total             2001
_reflns_observed_criterion       >2\sI
_cod_data_source_file            ta1190.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) + (0.021F)^2^]'
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) +
(0.021F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        825.3(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C7 H10 N2 O2 '
_cod_database_code               2007132