Methyl 1,2,4,5,6,10b-hexahydro-8,9-methylenedioxy-2-oxobenzo[<i>d</i>]cyclopenta[<i>b</i>]azepine-4-carboxylate
Robinson, P. D.; Hua, D. H.; Hong, Y.; Miao, S. W.; Acta Crystallographica Section C 48 (1992) 1549–1551; doi:10.1107/S0108270192005626

data_2000722
_publ_section_title
;Methyl
 1,2,4,5,6,10b-hexahydro-8,9-methylenedioxy-2-oxobenzo[<i>d</i>]cyclopenta[<i>b</i>]azepine-4-carboxylate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1549
_journal_page_last               1551
_journal_paper_doi               10.1107/S0108270192005626
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C16 H15 N O5'
_chemical_formula_sum            'C16 H15 N O5'
_chemical_formula_weight         301.30
_chemical_name_systematic
;
4-methoxycarbonyl-8,9-methylenedioxy-1,2,5,6,10b-pentahydro-2-
oxobenzo[d]cyclopen[b]azepine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.48(2)
_cell_angle_beta                 75.88(2)
_cell_angle_gamma                66.49(2)
_cell_formula_units_Z            2
_cell_length_a                   8.810(2)
_cell_length_b                   9.231(3)
_cell_length_c                   9.340(2)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    296
_cell_measurement_theta_max      19
_cell_measurement_theta_min      13.5
_cell_volume                     675.5(3)
_computing_cell_refinement       'MSC/AFC diffractometer control'
_computing_data_collection
;
MSC/AFC diffractometer control
 (Molecular Sructure Corporation, 1988)
;
_computing_data_reduction
;
TEXSAN PROCESS
 (Molecular Structure Corporation, 1985)
;
_computing_molecular_graphics
;
TEXSAN ORTEP (Johnson, 1985)
;
_computing_publication_material  'TEXSAN FINISH '
_computing_structure_refinement  'TEXSAN LS '
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         x-ray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2533
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        -0.1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       multifaced
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       0.1_(4)_x_10^-6^
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.32
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1139
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1139
_reflns_number_total             2371
_reflns_observed_criterion       'I < 2\s(I)'
_cod_data_source_file            cr1010.cif
_cod_data_source_block           cr1010a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        675.5(7)
_cod_database_code               2000722