3-Methyl-2-(3,3,3-trichloro-2-hydroxypropyl)quinazolin-4(3<i>H</i>)-one
Utayeva, Fotima Rabbimovna; Okmanov, Rasul Yangiberdievich; Mukarramov, Nuridin Isomidinovich; Shakhidoyatov, Khusnutdin Muhitovich; Tashkhodjaev, Bakhodir; Acta Crystallographica Section E 69 (2013) o1094–; doi:10.1107/S1600536813016073

data_2238230
_publ_section_title
;
 3-Methyl-2-(3,3,3-trichloro-2-hydroxypropyl)quinazolin-4(3<i>H</i>)-one
;
_journal_coeditor_code           PV2636
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1094
_journal_paper_doi               10.1107/S1600536813016073
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H11 Cl3 N2 O2'
_chemical_formula_moiety         'C12 H11 Cl3 N2 O2'
_chemical_formula_sum            'C12 H11 Cl3 N2 O2'
_chemical_formula_weight         321.58
_chemical_melting_point          423(2)
_chemical_name_systematic
;
3-Methyl-2-(3,3,3-trichloro-2-hydroxypropyl)quinazolin-4(3<i>H</i>)-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.3440(19)
_cell_length_b                   11.352(2)
_cell_length_c                   25.719(5)
_cell_measurement_reflns_used    1044
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      35.8009
_cell_measurement_theta_min      3.4334
_cell_volume                     2728.1(9)
_computing_cell_refinement
;
Crysalis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
Crysalis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
Crysalis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8631
_diffrn_reflns_theta_full        76.43
_diffrn_reflns_theta_max         76.43
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    6.087
_exptl_absorpt_correction_T_max  0.3343
_exptl_absorpt_correction_T_min  0.2839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizmatic
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0775P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                2273
_reflns_number_total             2833
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2636.cif
_cod_data_source_block           I
_cod_original_cell_volume        2728.2(10)
_cod_database_code               2238230
_cod_database_fobs_code          2238230