Structure of two 1,3,5-substituted 2-pyrazolines, C~20~H~18~N~2~O~5~ and C~20~H~20~N~2~O~5~
Pilati, T.; Casalone, G.; Acta Crystallographica Section C 50 (1994) 88–91; doi:10.1107/S0108270193007097

data_2009411
_publ_section_title
;
 Structure of two 1,3,5-substituted 2-pyrazolines, C~20~H~18~N~2~O~5~
 and C~20~H~20~N~2~O~5~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              88
_journal_page_last               91
_journal_paper_doi               10.1107/S0108270193007097
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C20 H18 N2 O5'
_chemical_formula_weight         366.37
_chemical_name_systematic
;
methyl 5-benzoyl-1-(2-methoxycarbonylphenyl)-2-pyrazoline-3-carboxylate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.150(10)
_cell_angle_beta                 81.320(10)
_cell_angle_gamma                76.410(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6340(10)
_cell_length_b                   10.3100(10)
_cell_length_c                   10.4930(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17.8
_cell_measurement_theta_min      12.1
_cell_volume                     895.35(17)
_computing_cell_refinement       'Enraf-Nonius SDP'
_computing_data_collection       'Enraf-Nonius SDP (Frenz, 1983)'
_computing_data_reduction        'Enraf-Nonius SDP'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'Enraf-Nonius SDP'
_computing_structure_solution
'MULTAN11/82 (Main, Fiske, Hull Lessinger, Germain, Declercq & Woolfson, 1982)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_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       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3149
_diffrn_reflns_reduction_process
;
START-SDP
;
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.0924
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description
;
Prism
;
_exptl_crystal_F_000             384.0
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.10
_refine_ls_extinction_coef       0.0000039(2)
_refine_ls_extinction_method     'Stout & Jensen, (1968)'
_refine_ls_goodness_of_fit_obs   2.261
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           'full matrix'
_refine_ls_number_constraints    0
_refine_ls_number_parameters     317
_refine_ls_number_reflns         2548
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.11
_refine_ls_shift/esd_mean        0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 2F~o~Lp/[\s(I~o~)^2^ + (0.02I~o~)^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          2548
_reflns_number_total             3149
_reflns_observed_criterion       'I~o~ > 2\s(I~o~)'
_cod_data_source_file            na1050.cif
_cod_data_source_block           1
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 2F~o~Lp/[\s(I~o~)^2^ +
(0.02I~o~)^2^]^1/2^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 2F~o~Lp/[\s(I~o~)^2^ + (0.02I~o~)^2^]^1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        895.4(2)
_cod_database_code               2009411