Nickel nanoparticles assisted regioselective synthesis of pyrazoloquinolinone and triazoloquinazolinone derivatives
Singh, Nongthombam Geetmani; Nagarajaprakash, Rammamorthy; Rani, Jims World Star; Kathing, Chingrishon; Nongrum, Ridaphun; Nongkhlaw, Rishanlang; New J. Chem. 39 (2015) 3908–; doi:10.1039/C4NJ02372B

data_7054704
_publ_section_title
;
 Nickel nanoparticles assisted regioselective synthesis of
 pyrazoloquinolinone and triazoloquinazolinone derivatives
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              3908
_journal_paper_doi               10.1039/C4NJ02372B
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C17 H17 Cl N4 O'
_chemical_formula_sum            'C17 H17 Cl N4 O'
_chemical_formula_weight         328.80
_chemical_melting_point          570.5(5)
_chemical_name_common            Quinazolinone
_chemical_name_systematic
9-(4-chlorophenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-09-02
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2014-09-19 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                67.981(17)
_cell_angle_beta                 77.245(15)
_cell_angle_gamma                80.977(15)
_cell_formula_units_Z            2
_cell_length_a                   6.0023(11)
_cell_length_b                   12.317(2)
_cell_length_c                   12.460(2)
_cell_measurement_reflns_used    1236
_cell_measurement_temperature    291.9(9)
_cell_measurement_theta_max      26.2160
_cell_measurement_theta_min      4.2660
_cell_volume                     830.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      291.9(9)
_diffrn_detector_area_resol_mean 16.1279
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_details
;
  1 omega  -23.00   25.00   1.0000    3.1100
omega____ theta____ kappa____ phi______ frames
    -      -20.2184  -99.0000  120.0000 48

  2 omega  -44.00   50.00   1.0000    3.1100
omega____ theta____ kappa____ phi______ frames
    -       22.4059  -37.0000   30.0000 94

  3 omega  -20.00   49.00   1.0000    3.1100
omega____ theta____ kappa____ phi______ frames
    -       22.4059  -99.0000   30.0000 69

  4 omega  -47.00   46.00   1.0000    3.1100
omega____ theta____ kappa____ phi______ frames
    -       22.4059  -57.0000  150.0000 93

  5 omega   -1.00   90.00   1.0000    3.1100
omega____ theta____ kappa____ phi______ frames
    -       22.4059   57.0000  -60.0000 91
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0115693000
_diffrn_orient_matrix_UB_12      0.0609201000
_diffrn_orient_matrix_UB_13      -0.0171361000
_diffrn_orient_matrix_UB_21      -0.0170248000
_diffrn_orient_matrix_UB_22      -0.0056999000
_diffrn_orient_matrix_UB_23      0.0599814000
_diffrn_orient_matrix_UB_31      0.1198137000
_diffrn_orient_matrix_UB_32      -0.0118729000
_diffrn_orient_matrix_UB_33      -0.0010212000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6065
_diffrn_reflns_theta_full        28.735889
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         3.39
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.3154
_exptl_crystal_F_000             344.4188
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.419484
_refine_diff_density_min         -0.668595
_refine_diff_density_rms         0.060648
_refine_ls_d_res_high            0.739154
_refine_ls_d_res_low             6.008318
_refine_ls_goodness_of_fit_ref   1.035773
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035773
_refine_ls_R_factor_all          0.084997
_refine_ls_R_factor_gt           0.053494
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+0.2554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.140108
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -7
_reflns_limit_k_max              16
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2469
_reflns_number_total             3734
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c4nj02372b2.cif
_cod_data_source_block           NGS-306
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '570-571' was changed to '570.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7054703--7054704.cif.
;
_cod_database_code               7054704
_chemical_oxdiff_formula         C17H17N4OCl
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32