4-(4-Chlorophenyl)-3,7,7-trimethyl-1-[2-(4-nitrobenzoyl)ethyl]-4,7,8,9-tetrahydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinolin-5(6<i>H</i>)-one‒ethanol (1/1)
Low, John Nicolson; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Quiroga, Jairo; Mejía, Diana; Acta Crystallographica Section C 57 (2001) 1356–1358; doi:10.1107/S0108270101014913

data_2012327
_publ_section_title
;4-(4-Chlorophenyl)-3,7,7-trimethyl-1-[2-(4-nitrobenzoyl)ethyl]-4,7,8,9-tetrahydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]quinolin-5(6<i>H</i>)-one--ethanol
 (1/1)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1356
_journal_page_last               1358
_journal_paper_doi               10.1107/S0108270101014913
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C28 H27 Cl N4 O4 , C2 H6 O'
_chemical_formula_moiety         'C28 H27 Cl N4 O4 , C2 H6 O'
_chemical_formula_sum            'C30 H33 Cl N4 O5'
_chemical_formula_weight         565.05
_chemical_melting_point          466
_chemical_name_systematic
;
4-(4-Chlorophenyl)-3,7,7-trimethyl-1-[2-(4-nitrobenzoyl)ethyl]-4,7,8,9-
tetrahydro-1H-pyrazolo[3,4-b]quinolin-5(6H)-one-ethanol (1/1)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.2930(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6298(6)
_cell_length_b                   9.6215(3)
_cell_length_c                   14.2657(4)
_cell_measurement_reflns_used    5677
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.14
_cell_volume                     2800.51(14)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2000)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .04
_diffrn_reflns_av_sigmaI/netI    .069
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11553
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .183
_exptl_absorpt_correction_T_max  .975
_exptl_absorpt_correction_T_min  .947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .14
_refine_diff_density_max         .24
_refine_diff_density_min         -.27
_refine_ls_abs_structure_details 'Flack (1983), 3212 Friedel pairs'
_refine_ls_abs_structure_Flack   .03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5677
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      .997
_refine_ls_R_factor_all          .055
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0495P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .098
_reflns_number_gt                4821
_reflns_number_total             5677
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1082.cif
_cod_data_source_block           I
_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 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2012327
_cod_database_fobs_code          2012327