Structural transformations in zopiclone.
Shankland, N.; David, W. I.; Shankland, K.; Kennedy, A. R.; Frampton, C. S.; Florence, A. J.; Chemical communications (Cambridge, England)  (2001) 2204–2205; doi:10.1039/b107075d

data_7125494
_publ_section_title
;
 Structural transformations in zopiclone.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2204
_journal_page_last               2205
_journal_paper_doi               10.1039/b107075d
_journal_year                    2001
_chemical_formula_sum            'C17 Cl N6 O3'
_chemical_name_common            zopiclone
_chemical_name_systematic
; 
(6-(5-Chloro-2-pyridyl)-6,7-dihydro-7-oxo-5H-pyrrolo(3,4-b)pyrazin-5-yl)-4-
methyl-1-piperazine carboxylate 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 111.213(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.2023(4)
_cell_length_b                   7.1510(1)
_cell_length_c                   17.6577(3)
_cell_measurement_temperature    325
_cell_volume                     1789.53(6)
_computing_cell_refinement       'DASH V1.0'
_computing_data_collection       'BM16 instrument software'
_computing_data_reduction        'BM16 instrument software'
_computing_structure_refinement  'DASH V1.0'
_computing_structure_solution    'DASH V1.0'
_diffrn_ambient_temperature      325
_diffrn_detector                 'multiple crystal analyser'
_diffrn_measurement_device_type  '2 circle diffractometer'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_wavelength     0.80008
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF BM16'
_pd_char_colour                  white
_pd_instr_location               'BM16 diffractometer, ESRF, Grenoble, France'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        18.000
_pd_meas_2theta_range_min        1.000
_pd_meas_number_of_points        3401
_pd_meas_scan_method             step
_pd_prep_temperature             325
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        18.000
_pd_proc_2theta_range_min        1.000
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_profile_function     'Voigt with axial divergence correction'
_pd_proc_ls_prof_R_factor        11.29
_pd_proc_ls_prof_wR_expected     1.67
_pd_proc_ls_prof_wR_factor       14.67
_pd_proc_wavelength              0.8008
_pd_spec_mounting                '1.0mm borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   8.77
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     11
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            b107075d.txt
_cod_data_source_block           zopanh-powder
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1789.5
_cod_database_code               7125494