Four Methyl Azolyl-3-propenoates
Blake, Alexander J.; McNab, Hamish; Thornley, Craig; Acta Crystallographica Section C 53 (1997) 1093–1097; doi:10.1107/S0108270197004952

data_2006392
_publ_section_title
;
 Four Methyl Azolyl-3-propenoates
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1093
_journal_page_last               1097
_journal_paper_doi               10.1107/S0108270197004952
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C8 H9 N O2'
_chemical_formula_sum            'C8 H9 N O2'
_chemical_formula_weight         151.16
_chemical_name_systematic
;
methyl (E)-3-(pyrrol-2-yl)propenoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_alpha                90.00
_cell_angle_beta                 92.957(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.795(3)
_cell_length_b                   8.2710(10)
_cell_length_c                   17.803(3)
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_cell_measurement_temperature    298(2)
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_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1991a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1994)'
_computing_publication_material  SHELXL-96
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Stoe Stadi4 four-circle'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0
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_diffrn_reflns_limit_k_max       9
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_diffrn_reflns_limit_l_min       0
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_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_description       lath
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.930
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       0.0038(13)
_refine_ls_extinction_method     'SHELXL96 (Sheldrick, 1996)'
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_goodness_of_fit_obs   1.205
_refine_ls_hydrogen_treatment
;H atoms freely refined (for H1 and H1', on N1 and N1', respectively) and
 riding
model for all others
;
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2589
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_refine_ls_restrained_S_obs      1.203
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_refine_ls_R_factor_obs          .0580
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.079P)^2^+0.352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2147
_refine_ls_wR_factor_obs         .1413
_reflns_number_observed          918
_reflns_number_total             2589
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1192.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 'calc w =
1/[\s^2^(Fo^2^)+(0.079P)^2^+0.352P] 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^)+(0.079P)^2^+0.352P] 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        1587.5(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006392