2-Phenyl-4-hydroxyphthalazin-1-one: A Benzoannelated Derivative of Maleic Hydrazide
Becker, Dan; Botoshansky, Mark; Gasper, Noga; Herbstein, Frank H.; Karni, Miriam; Acta Crystallographica Section B 54 (1998) 671–676; doi:10.1107/S0108768197015760

data_2003024
_publ_contact_author
;
Frank H. Herbstein
Department of Chemistry, Technion-Israel Institute of Technology
Haifa, Israel 32000
;
_publ_section_title
;
 2-Phenyl-4-hydroxyphthalazin-1-one: A Benzoannelated Derivative of
 Maleic Hydrazide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              671
_journal_page_last               676
_journal_paper_doi               10.1107/S0108768197015760
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C14 H10 N2 O2'
_chemical_formula_weight         238.24
_chemical_melting_point          214
_chemical_name_common            2-phenyl-4-hydroxyphthalazin-1-one
_chemical_name_systematic
;
 2,3-dihydro-2-phenyl-1,4-phthalazinedione
;
_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                 107.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.083(4)
_cell_length_b                   18.854(6)
_cell_length_c                   10.760(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      4.2
_cell_volume                     2340.5(13)
_computing_cell_refinement       'Philips Eindhoven, 1973'
_computing_data_collection       'Philips Eindhoven, 1973'
_computing_data_reduction
;
PROCN (extensively modified version (Goldberg, 1990) of PROC
(Hornstra & Stubbe, 1973)).
;
_computing_molecular_graphics
;
ORTEP II (Johnson, 1976); TEXSAN 1.6 MSC (Molecular Structure
Corporation, 1992)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Philips PW 1100/20'
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4356
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      1.350
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Cube
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.009
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         4126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_restrained_S_obs      1.072
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_obs          0.0500
_refine_ls_shift/esd_max         -0.009
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.3521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1324
_refine_ls_wR_factor_obs         0.1131
_reflns_number_observed          2793
_reflns_number_total             4126
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1320.cif
_cod_data_source_block           nogaBJuly97
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.3521P] 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^)+(0.0562P)^2^+0.3521P] 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        2340.4(13)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2003024