Methyl 5-cyano-1-[2-(methoxycarbonyl)phenyl]-4,5-dihydro-3-pyrazolecarboxylate
Pilati, Tullio; Casalone, Gianluigi; Acta Crystallographica Section C 50 (1994) 1503–1505; doi:10.1107/S0108270194003136

data_2010062
_publ_section_title
;
 Methyl
 5-cyano-1-[2-(methoxycarbonyl)phenyl]-4,5-dihydro-3-pyrazolecarboxylate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1503
_journal_page_last               1505
_journal_paper_doi               10.1107/S0108270194003136
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C14 H13 N3 O4'
_chemical_formula_weight         287.27
_chemical_melting_point          98
_chemical_name_systematic
'Methyl 5-cyano-1-[2-(methoxycarbonyl)phenyl]-4,5-dihydro-3-pyrazoloate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                93.590(10)
_cell_angle_beta                 97.440(10)
_cell_angle_gamma                95.440(10)
_cell_formula_units_Z            4
_cell_length_a                   8.6570(10)
_cell_length_b                   9.2340(10)
_cell_length_c                   18.372(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16.9
_cell_measurement_theta_min      9.6
_cell_volume                     1445.5(3)
_computing_cell_refinement       'Enraf-Nonius CAD4 software'
_computing_data_collection       'Enraf-Nonius CAD4 software'
_computing_data_reduction        'SDP (Frenz, 1983)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983a)'
_computing_structure_refinement  ' Full-matrix least squares (Frenz, 1983)''
_computing_structure_solution    'SIR88 (Burla et al.)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus Philips Mo tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5085
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_interval_time  360
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.0926
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       'hexagonal tablet'
_exptl_crystal_F_000             600.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.278
_refine_ls_extinction_coef       9.5E-07(5)
_refine_ls_extinction_method     'Stout & Jensen, (1968) '
_refine_ls_goodness_of_fit_obs   2.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full-matrix
_refine_ls_number_parameters     484
_refine_ls_number_reflns         3407
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.044
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
; calc w = 4F~o~^2^/[\s^2^(I)+(PF~o~^2^)^2^]
where P = 0.0300
;
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          3407
_reflns_number_total             5070
_reflns_observed_criterion       F~o~>2.0\s(F~o~)
_cod_data_source_file            na1094.cif
_cod_data_source_block           g12
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

'_diffrn_ambient_temperature' value 'room
temperature' was changed to '295(2)' - the room/ambient temperature
average [293;298] in Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

'_diffrn_ambient_temperature' value 'room
temperature' was changed to '295(2)' - the room/ambient temperature
average [293;298] in Kelvins(K) was taken.

'_symmetry_cell_setting'
value 'Triclinic' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2010062