#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/01/2000197.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000197
loop_
_publ_author_name
'Robinson, P. D.'
'Hua, D. H.'
'Roche, D.'
'Saha, S.'
_publ_section_title
;Structure of
 8-ethyl-4,10,12-trimethoxy-6H-benzo[d]naphtho[1,2-b]pyran-6-one
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2490
_journal_page_last               2492
_journal_paper_doi               10.1107/S0108270191005863
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C22 H20 O5'
_chemical_formula_weight         364.40
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.19(8)
_cell_angle_beta                 95.53(8)
_cell_angle_gamma                89.55(7)
_cell_formula_units_Z            4
_cell_length_a                   11.600(10)
_cell_length_b                   20.44(2)
_cell_length_c                   7.657(6)
_cell_volume                     1807(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             768
_cod_data_source_file            cr0333.cif
_cod_data_source_block           cr0333a
_cod_original_cell_volume        1806(3)
_cod_database_code               2000197
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .8750(10) .7017(5) .4950(10)
C(2) .7610(10) .7156(5) .4460(10)
C(3) .6770(10) .6703(6) .4680(10)
C(4) .7037(9) .6108(6) .5410(10)
C(4a) .8225(8) .5934(5) .5930(10)
C(4b) .8650(10) .5329(5) .6670(10)
O(5) .7799(6) .4853(4) .6744(9)
C(6) .8020(9) .4250(6) .7410(10)
C(6a) .9227(8) .4099(5) .8060(10)
C(7) .9445(8) .3471(5) .8680(10)
C(8) 1.0560(10) .3297(5) .9340(10)
C(9) 1.1418(9) .3760(6) .9340(10)
C(10) 1.1204(9) .4367(5) .8680(10)
C(10a) 1.0078(8) .4576(5) .7980(10)
C(10b) .9782(8) .5205(5) .7210(10)
C(11) 1.0585(8) .5703(5) .6990(10)
C(12) 1.0253(9) .6286(6) .6280(10)
C(12a) .9079(9) .6410(6) .5710(10)
C(13) 1.0880(10) .2617(6) .9980(10)
C(14) .9930(10) .2171(5) 1.026(2)
O(15) .6220(6) .5659(3) .5750(10)
C(16) .5035(8) .5845(5) .534(2)
O(17) .7227(6) .3881(4) .7410(10)
O(18) 1.2049(6) .4837(3) .8776(9)
C(19) 1.3224(8) .4664(5) .9360(10)
O(20) 1.0982(6) .6783(4) .6050(10)
C(21) 1.2140(10) .6712(6) .682(2)
C(22) .4308(9) -.1853(5) .4740(10)
C(23) .3230(10) -.2055(4) .4120(10)
C(24) .2270(8) -.1664(6) .4310(10)
C(25) .2377(8) -.1051(5) .5070(10)
C(25a) .3497(7) -.0817(4) .5780(10)
C(25b) .3722(7) -.0202(5) .6650(10)
O(26) .2770(5) .0206(3) .6783(8)
C(27) .2826(8) .0808(5) .7600(10)
C(27a) .3968(8) .1021(5) .8350(10)
C(28) .3990(8) .1634(5) .9170(10)
C(29) .4999(9) .1882(5) 1.0000(10)
C(30) .5993(9) .1494(5) .9990(10)
C(31) .5986(8) .0886(5) .9190(10)
C(31a) .4943(8) .0618(5) .8320(10)
C(31b) .4802(8) -.0014(4) .7410(10)
C(32) .5734(7) -.0458(5) .7170(10)
C(33) .5575(8) -.1033(5) .6310(10)
C(33a) .4464(8) -.1235(5) .5600(10)
C(34) .5040(10) .2552(6) 1.0910(10)
C(35) .513(2) .3068(6) .987(2)
O(36) .1458(5) -.0649(3) .5270(10)
C(37) .0341(8) -.0904(5) .467(2)
O(38) .1929(6) .1111(3) .7600(10)
O(39) .6930(5) .0480(3) .9257(8)
C(40) .8034(8) .0733(5) .9930(10)
O(41) .6451(5) -.1472(3) .6079(8)
C(42) .7575(8) -.1303(5) .6890(10)
H(1) .9323 .7332 .4782
H(2) .7404 .7567 .3955
H(3) .5982 .6806 .4324
H(7) .8834 .3163 .8662
H(9) 1.2181 .3652 .9816
H(11) 1.1381 .5629 .7350
H(13a) 1.1321 .2413 .9043
H(13b) 1.1338 .2665 1.1070
H(14a) .9429 .2124 .9205
H(14b) 1.0236 .1755 1.0596
H(14c) .9498 .2345 1.1163
H(16a) .4958 .6305 .5488
H(16b) .4790 .5720 .4167
H(16c) .4570 .5632 .6114
H(19a) 1.3689 .5045 .9450
H(19b) 1.351 .4361 .8553
H(19c) 1.3246 .4469 1.0485
H(21a) 1.2490 .7131 .6989
H(21b) 1.2147 .6505 .77921
H(21c) 1.2573 .6453 .6063
H(22) .4959 -.2127 .4598
H(23) .3136 -.2472 .3555
H(24) .1522 -.1823 .3909
H(28) .3296 .1884 .9160
H(30) .6700 .1655 1.0570
H(32) .6495 -.0340 .7633
H(34a) .5691 .2556 1.1771
H(34b) .4351 .2607 1.1473
H(35a) .5921 .3204 .9947
H(35b) .4667 .3418 1.0243
H(35c) .4886 .2948 .8693
H(37a) .0347 -.1367 .4787
H(37b) .0157 -.0801 .3470
H(37c) -.0225 -.0717 .5349
H(40a) .8158 .1140 .9408
H(40b) .8051 .0795 1.1170
H(40c) .8626 .0433 .9675
H(42a) .8091 -.1662 .6788
H(42b) .7526 -.1201 .8100
H(42c) .7857 -.0934 .6334
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.360(10)
C(1) C(12a) 1.420(10)
C(2) C(3) 1.380(10)
C(3) C(4) 1.370(10)
C(4) C(4a) 1.440(10)
C(4) O(15) 1.370(10)
C(4a) C(4b) 1.430(10)
C(4a) C(12a) 1.420(10)
C(4b) O(5) 1.400(10)
C(4b) C(10b) 1.360(10)
O(5) C(6) 1.360(10)
C(6) C(6a) 1.470(10)
C(6) O(17) 1.190(10)
C(6a) C(7) 1.390(10)
C(6a) C(10a) 1.400(10)
C(7) C(8) 1.390(10)
C(8) C(9) 1.380(10)
C(8) C(13) 1.520(10)
C(9) C(10) 1.360(10)
C(10) C(10a) 1.430(10)
C(10) O(18) 1.370(10)
C(10a) C(10b) 1.450(10)
C(10b) C(11) 1.410(10)
C(11) C(12) 1.360(10)
C(12) C(12a) 1.410(10)
C(12) O(20) 1.350(10)
C(13) C(14) 1.470(10)
O(15) C(16) 1.430(10)
O(18) C(19) 1.440(10)
O(20) C(21) 1.430(10)
C(22) C(23) 1.360(10)
C(22) C(33a) 1.420(10)
C(23) C(24) 1.380(10)
C(24) C(25) 1.370(10)
C(25) C(25a) 1.440(10)
C(25) O(36) 1.360(10)
C(25a) C(25b) 1.430(10)
C(25a) C(33a) 1.420(10)
C(25b) O(26) 1.388(9)
C(25b) C(31b) 1.380(10)
O(26) C(27) 1.370(10)
C(27) C(27a) 1.460(10)
C(27) O(38) 1.210(10)
C(27a) C(28) 1.390(10)
C(27a) C(31a) 1.400(10)
C(28) C(29) 1.370(10)
C(29) C(30) 1.390(10)
C(29) C(34) 1.520(10)
C(30) C(31) 1.380(10)
C(31) C(31a) 1.430(10)
C(31) O(39) 1.366(9)
C(31a) C(31b) 1.460(10)
C(31b) C(32) 1.430(10)
C(32) C(33) 1.340(10)
C(33) C(33a) 1.410(10)
C(33) O(41) 1.370(10)
C(34) C(35) 1.340(10)
O(36) C(37) 1.430(10)
O(39) C(40) 1.430(10)
O(41) C(42) 1.430(10)
