4-Amino-2-chloro-6,7-dimethoxyquinazoline Methanol Solvate
Chunqiu P. Lai; Liu Bo; Songping D. Huang; Acta Crystallographica Section C 53 (1997) 906–907; doi:10.1107/S0108270197001236

data_2006316
_publ_contact_author
;
Songping D. Huang*,
Department of Chemistry, University of Puerto Rico,
San Juan, PR 00931, USA
;
_publ_section_title
;
 4-Amino-2-chloro-6,7-dimethoxyquinazoline Methanol Solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              906
_journal_page_last               907
_journal_paper_doi               10.1107/S0108270197001236
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C10 H10 Cl N3 O2 , C H4 O'
_chemical_formula_moiety         'C10 H10 Cl N3 O2 .CH3 OH'
_chemical_formula_sum            'C11 H14 Cl N3 O3'
_chemical_formula_weight         271.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 100.34(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.254(4)
_cell_length_b                   11.914(2)
_cell_length_c                   14.953(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      12.0
_cell_volume                     1271.3(8)
_computing_cell_refinement       'CAD4/PC Software'
_computing_data_collection       'CAD4/PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)'
_diffrn_ambient_temperature      295.2
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0117
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2573
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             568.00
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.484
_refine_ls_hydrogen_treatment
;
 Methanol OH from diff. map. All other H calc. (NH~2~ assumed planar).
 Not refined'
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1779
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0416
_refine_ls_shift/esd_max         0.0280
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0546
_reflns_number_observed          1779
_reflns_number_total             2402
_reflns_observed_criterion       '> 2.50\s(I)'
_cod_data_source_file            jz1177.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 32 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo)]' 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)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1271.3(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C11 H14 Cl N3 O3 '
_cod_database_code               2006316