Crystal Structure of Ethyl-2H-1-benzopyran-2-oxo-3-carboxylate
Mahendra, Madegowda; Doreswamy, Beeranahally H.; Sridhar, Mandayam A.; Prasad, Javaregowda S.; Narodia, Vishal P.; Naliapara, Yogesh T.; Shah, Anamik; Analytical Sciences: X-ray Structure Analysis Online 19 (2003) x33–x34; doi:10.2116/analscix.19.x33

data_1100666
_publ_section_title
;
 Crystal Structure of Ethyl-2H-1-benzopyran-2-oxo-3-carboxylate
;
_journal_coden_ASTM              XSAOAF
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x33
_journal_page_last               x34
_journal_paper_doi               10.2116/analscix.19.x33
_journal_volume                  19
_journal_year                    2003
_chemical_formula_moiety         'C12 H10 O4'
_chemical_formula_sum            'C12 H10 O4'
_chemical_formula_weight         218.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 108.110(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9160(10)
_cell_length_b                   15.736(2)
_cell_length_c                   8.7370(8)
_cell_measurement_temperature    293
_cell_volume                     1034.4(2)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2502
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.106
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             456
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0696
_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^)+(0.1636P)^2^+0.1491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2325
_reflns_number_gt                1124
_reflns_number_total             1470
_reflns_threshold_expression     I>2\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

 Updated bibliographic information.

 Antanas Vaitkus,
 2021-04-22
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1100666